(3S,5R)-1-(2-cyclopentylacetyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 408746
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CC2CCCC2)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)CC1CCCC1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C20H27N3O4/c24-18(9-14-3-1-2-4-14)23-12-16(10-17(13-23)20(26)27)19(25)22-11-15-5-7-21-8-6-15/h5-8,14,16-17H,1-4,9-13H2,(H,22,25)(H,26,27)/t16-,17+/m1/s1
• InChIKey: XDZDZGFUQKYJFC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(2-cyclopentylacetyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(2-cyclopentylacetyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(cyclopentylacetyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.121517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49358547
• LogD (pH = 7.4): -2.1344705
• Log P: -0.20125926
• 摩尔折射率: 98.924 cm^3
• 极化性: 38.566128 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: 0.65
• LOG S: -1.18
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6