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

• ChemBase编号: 459860
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)c2cc(ccc2)C)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)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C21H23N3O4/c1-13-4-3-5-15(8-13)20(26)24-11-16(9-17(12-24)21(27)28)19(25)23-18-7-6-14(2)22-10-18/h3-8,10,16-17H,9,11-12H2,1-2H3,(H,23,25)(H,27,28)/t16-,17+/m1/s1
• InChIKey: YMYLSYUDZYLQCX-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.864307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11729561
• LogD (pH = 7.4): -1.4209098
• Log P: 0.5527688
• 摩尔折射率: 104.9967 cm^3
• 极化性: 39.29122 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: 1.27
• LOG S: -3.06
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4