(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
6
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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