(3S,5R)-1-(3-cyclopentylpropanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 332718
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CCC2CCCC2)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)CCC1CCCC1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C21H29N3O4/c25-19(6-5-15-3-1-2-4-15)24-13-17(11-18(14-24)21(27)28)20(26)23-12-16-7-9-22-10-8-16/h7-10,15,17-18H,1-6,11-14H2,(H,23,26)(H,27,28)/t17-,18+/m1/s1
• InChIKey: FYLLRJJLTZIJBA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(3-cyclopentylpropanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(3-cyclopentylpropanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(3-cyclopentylpropanoyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0150027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12545991
• LogD (pH = 7.4): -1.7484305
• Log P: 0.17401437
• 摩尔折射率: 103.525 cm^3
• 极化性: 40.4 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.74
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 7