(3S,5R)-5-(2,3-dihydro-1H-isoindole-2-carbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide

• ChemBase编号: 605376
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)[C@@H]2C[C@H](C(=O)Nc3cnc(cc3)C)CNC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)N1Cc2c(C1)cccc2)Nc1ccc(nc1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-6-7-19(11-23-14)24-20(26)17-8-18(10-22-9-17)21(27)25-12-15-4-2-3-5-16(15)13-25/h2-7,11,17-18,22H,8-10,12-13H2,1H3,(H,24,26)/t17-,18+/m0/s1
• InChIKey: JNSITGBVTNFFQW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(2,3-dihydro-1H-isoindole-2-carbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide
• IUPAC传统名: (3S,5R)-5-(1,3-dihydroisoindole-2-carbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide
• 别名: (3S*,5R*)-5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.82407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2703798
• LogD (pH = 7.4): -0.6811814
• Log P: 0.8789012
• 摩尔折射率: 104.5019 cm^3
• 极化性: 39.830193 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.31
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3