2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE
Thuốc Gốc
Small Molecule
CTHH: C16H18N2O2S
PTK: 302.391
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H18N2O2S
Phân tử khối
302.391
Monoisotopic mass
302.10889852
InChI
InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1
InChI Key
InChIKey=HCUGCUQZFBURHR-LBPRGKRZSA-N
IUPAC Name
5-(propan-2-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid
Traditional IUPAC Name
5-isopropyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILES
[H][C@]1(CC2=C(CN1)C=CC=C2)C1=NC(C(O)=O)=C(S1)C(C)C
Độ hòa tan
9.74e-03 g/l
logP
1.19
logS
-4.5
pKa (strongest acidic)
2.52
pKa (Strongest Basic)
7.18
PSA
62.22 Å2
Refractivity
82.45 m3·mol-1
Polarizability
33.11 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading