(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 575750
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CC(C)(C)C)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)CC(C)(C)C)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C19H27N3O4/c1-19(2,3)9-16(23)22-11-13(8-14(12-22)18(25)26)17(24)21-10-15-6-4-5-7-20-15/h4-7,13-14H,8-12H2,1-3H3,(H,21,24)(H,25,26)/t13-,14+/m1/s1
• InChIKey: MHMZCQGGTAWCTH-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6730719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6185618
• LogD (pH = 7.4): -2.2914917
• Log P: 0.097152546
• 摩尔折射率: 95.4771 cm^3
• 极化性: 37.45128 Å^3
• 极化表面积: 99.6 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: 0.39
• LOG S: -0.87
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6