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

• ChemBase编号: 433500
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C[C@H](C(=O)NCc2cnccc2)C[C@@H](C1)C(=O)O)C(=O)CCCC(C)C
• Canonical SMILES: CC(CCCC(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C20H29N3O4/c1-14(2)5-3-7-18(24)23-12-16(9-17(13-23)20(26)27)19(25)22-11-15-6-4-8-21-10-15/h4,6,8,10,14,16-17H,3,5,7,9,11-13H2,1-2H3,(H,22,25)(H,26,27)/t16-,17+/m1/s1
• InChIKey: KXGXDWWROPLAKA-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9403846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16870095
• LogD (pH = 7.4): -1.7998511
• Log P: 0.40879875
• 摩尔折射率: 100.7262 cm^3
• 极化性: 39.2845 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.58
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 8