(3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 645436
• 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)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)Cc1c(ccs1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@H]1CN(C[C@H](C1)C(=O)O)Cc1sccc1C
• InChI: InChI=1S/C19H23N3O3S/c1-12-5-6-26-17(12)11-22-9-14(7-15(10-22)19(24)25)18(23)21-16-4-3-13(2)20-8-16/h3-6,8,14-15H,7,9-11H2,1-2H3,(H,21,23)(H,24,25)/t14-,15+/m1/s1
• InChIKey: PEQKTDQQGCCUGR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-1-[(3-methyl-2-thienyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6620216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5130368
• LogD (pH = 7.4): -0.43645778
• Log P: -0.43665463
• 摩尔折射率: 101.5575 cm^3
• 极化性: 38.47011 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.43
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5