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

• ChemBase编号: 497915
• 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)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)O)Nc1ccc(nc1)C
• InChI: InChI=1S/C21H25N3O3/c1-15-7-8-19(12-22-15)23-20(25)17-11-18(21(26)27)14-24(13-17)10-9-16-5-3-2-4-6-16/h2-8,12,17-18H,9-11,13-14H2,1H3,(H,23,25)(H,26,27)/t17-,18-/m0/s1
• InChIKey: SGYSTQKMRYMVEV-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.5747681
• Log P: -0.574927
• 摩尔折射率: 104.3814 cm^3
• 极化性: 39.794 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.2583733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6480795

Provided by Chembridge

• Log P: 2.04
• LOG S: -3.62
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2