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

• ChemBase编号: 824587
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C22H25N3O4/c1-3-15-6-4-5-7-19(15)21(27)25-12-16(10-17(13-25)22(28)29)20(26)24-18-9-8-14(2)23-11-18/h4-9,11,16-17H,3,10,12-13H2,1-2H3,(H,24,26)(H,28,29)/t16-,17+/m1/s1
• InChIKey: UGVNFCLYUXEFFL-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9175565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6063578
• LogD (pH = 7.4): -0.949207
• Log P: 1.0197259
• 摩尔折射率: 109.5977 cm^3
• 极化性: 41.126385 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: 1.8
• LOG S: -3.62
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5