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

• ChemBase编号: 838279
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)Cc2c(C)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)Cc1ccccc1C)C(=O)O
• InChI: InChI=1S/C22H25N3O4/c1-14-5-3-4-6-16(14)10-20(26)25-12-17(9-18(13-25)22(28)29)21(27)24-19-8-7-15(2)23-11-19/h3-8,11,17-18H,9-10,12-13H2,1-2H3,(H,24,27)(H,28,29)/t17-,18+/m1/s1
• InChIKey: RBQGLYOWEQCKTI-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.001235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21490555
• LogD (pH = 7.4): -1.3663772
• Log P: 0.5090024
• 摩尔折射率: 109.0481 cm^3
• 极化性: 41.3376 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: 2.27
• LOG S: -4.02
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5