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

• ChemBase编号: 707626
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CN(Cc2cccc(c2)C)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-14-4-3-5-16(8-14)11-24-12-17(9-18(13-24)21(26)27)20(25)23-19-7-6-15(2)22-10-19/h3-8,10,17-18H,9,11-13H2,1-2H3,(H,23,25)(H,26,27)/t17-,18-/m0/s1
• InChIKey: JUJVWEZAMKNBGZ-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.27648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4225009
• LogD (pH = 7.4): -0.3510686
• Log P: -0.35034782
• 摩尔折射率: 104.6676 cm^3
• 极化性: 39.79099 Å^3
• 极化表面积: 82.53 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: 2.09
• LOG S: -3.66
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5