(3S,5S)-1-[(3-methylthiophen-2-yl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 709804
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: [C@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)Cc1c(ccs1)C
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)Cc1sccc1C)NCc1cccnc1
• InChI: InChI=1S/C19H23N3O3S/c1-13-4-6-26-17(13)12-22-10-15(7-16(11-22)19(24)25)18(23)21-9-14-3-2-5-20-8-14/h2-6,8,15-16H,7,9-12H2,1H3,(H,21,23)(H,24,25)/t15-,16-/m0/s1
• InChIKey: HRBJJZLUMNKGMO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(3-methylthiophen-2-yl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(3-methylthiophen-2-yl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-[(3-methyl-2-thienyl)methyl]-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7470338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.930059
• LogD (pH = 7.4): -0.8601809
• Log P: -0.86065745
• 摩尔折射率: 100.0202 cm^3
• 极化性: 38.55176 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.9
• LOG S: -1.39
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6