(3S,5R)-1-(2-chlorobenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 395347
• 分子式: C20H20ClN3O4
• 平均质量: 401.8435
• 单一同位素质量: 401.11423382
• SMILES: N1(C(=O)c2c(Cl)cccc2)C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1C[C@@H](CN(C1)C(=O)c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C20H20ClN3O4/c1-12-6-7-15(9-22-12)23-18(25)13-8-14(20(27)28)11-24(10-13)19(26)16-4-2-3-5-17(16)21/h2-7,9,13-14H,8,10-11H2,1H3,(H,23,25)(H,27,28)/t13-,14+/m1/s1
• InChIKey: FDNAMVSBZNFVHT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(2-chlorobenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(2-chlorobenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2-chlorobenzoyl)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7828984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14285433
• LogD (pH = 7.4): -1.3676817
• Log P: 0.60802144
• 摩尔折射率: 104.7603 cm^3
• 极化性: 39.463554 Å^3
• 极化表面积: 99.6 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: 1.91
• LOG S: -3.76
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4