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

• ChemBase编号: 709174
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)C1Cc2c(C1)cccc2)Nc1ccc(nc1)C
• InChI: InChI=1S/C22H25N3O3/c1-14-6-7-19(11-23-14)24-21(26)17-8-18(22(27)28)13-25(12-17)20-9-15-4-2-3-5-16(15)10-20/h2-7,11,17-18,20H,8-10,12-13H2,1H3,(H,24,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: VSOILRDIFXIIHW-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2601187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5474443
• LogD (pH = 7.4): -0.47425696
• Log P: -0.47504246
• 摩尔折射率: 107.3612 cm^3
• 极化性: 40.829334 Å^3
• 极化表面积: 82.53 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: 2.36
• LOG S: -3.98
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4