(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide

Thuốc Gốc

Small Molecule

CTHH: C₁₅H₂₂FN₃OS

PTK: 311.418

Nhận Dạng Quốc Tế & Đặc Tính Hóa Học

Công thức hóa học

C₁₅H₂₂FN₃OS

Phân tử khối

311.418

Monoisotopic mass

311.146761236

InChI

InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1

InChI Key

InChIKey=OYTFYWWLBPDTNS-AWEZNQCLSA-N

IUPAC Name

(2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide

Traditional IUPAC Name

(2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide

SMILES

[H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCCS

Độ hòa tan

4.41e-02 g/l

logP

1.25

logS

-3.9

pKa (strongest acidic)

10.19

pKa (Strongest Basic)

8.06

PSA

44.37 Å²

Refractivity

85.31 m³·mol^-1

Polarizability

33.32 Å³

Rotatable Bond Count

H Bond Acceptor Count

H Bond Donor Count

Physiological Charge

Number of Rings

Bioavailability

Rule of Five

true

Ghose Filter

true

Tài Liệu Tham Khảo Thêm

drugbank

http://www.drugbank.ca/drugs/DB07737

PubChem Compound

http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=25134252

PubChem Substance

http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444208

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