(3S,5R)-N3-(4-methylphenyl)-N5-[(6-methylpyridin-2-yl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 696988
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2nc(ccc2)C)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-6-8-18(9-7-14)25-21(27)17-10-16(11-22-12-17)20(26)23-13-19-5-3-4-15(2)24-19/h3-9,16-17,22H,10-13H2,1-2H3,(H,23,26)(H,25,27)/t16-,17+/m1/s1
• InChIKey: SPJUIIUBBPUJQX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(4-methylphenyl)-N5-[(6-methylpyridin-2-yl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(4-methylphenyl)-N5-[(6-methylpyridin-2-yl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(4-methylphenyl)-N'-[(6-methylpyridin-2-yl)methyl]piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.941369
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6224841
• LogD (pH = 7.4): -0.06107792
• Log P: 1.4988911
• 摩尔折射率: 105.5696 cm^3
• 极化性: 40.48543 Å^3
• 极化表面积: 83.12 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: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -1.53
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5