(3S,5S)-5-(cyclopropylcarbamoyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 412043
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: [C@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)Cc1sc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(=O)[C@@H]1CN(Cc2ccc(s2)c2n[nH]cc2)C[C@H](C1)C(=O)NC1CC1
• InChI: InChI=1S/C18H22N4O3S/c23-17(20-13-1-2-13)11-7-12(18(24)25)9-22(8-11)10-14-3-4-16(26-14)15-5-6-19-21-15/h3-6,11-13H,1-2,7-10H2,(H,19,21)(H,20,23)(H,24,25)/t11-,12-/m0/s1
• InChIKey: JJZPOYAZHQELEG-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.836975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0839316
• LogD (pH = 7.4): -1.0811418
• Log P: -1.0783343
• 摩尔折射率: 97.9702 cm^3
• 极化性: 38.82292 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.49
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6