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

• ChemBase编号: 410418
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)[C@@H]2CC[C@H](CC2)C)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)N1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H29N3O4/c1-14-2-4-16(5-3-14)20(26)24-12-17(10-18(13-24)21(27)28)19(25)23-11-15-6-8-22-9-7-15/h6-9,14,16-18H,2-5,10-13H2,1H3,(H,23,25)(H,27,28)/t14-,16-,17-,18-/m0/s1
• InChIKey: NFXJJZZPVLRPTC-DKIMLUQUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0528502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -8.448627E-4
• LogD (pH = 7.4): -1.6303704
• Log P: 0.29637915
• 摩尔折射率: 103.4985 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.73
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5