(3S,5R)-1-cyclohexyl-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 533779
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O)C1CCCCC1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)C1CCCCC1)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H27N3O3/c1-13-7-8-16(10-20-13)21-18(23)14-9-15(19(24)25)12-22(11-14)17-5-3-2-4-6-17/h7-8,10,14-15,17H,2-6,9,11-12H2,1H3,(H,21,23)(H,24,25)/t14-,15+/m1/s1
• InChIKey: YYDGHIWLKNVHDR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-cyclohexyl-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-cyclohexyl-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-cyclohexyl-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.269383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8600704
• LogD (pH = 7.4): -0.78706
• Log P: -0.78742516
• 摩尔折射率: 96.028 cm^3
• 极化性: 36.925877 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4