(3R,5S)-N3-[(1-ethyl-1H-imidazol-5-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase编号: 783099
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2n(cnc2)CC)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: CCn1cncc1CNC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H26N6O2/c1-3-25-12-21-10-17(25)11-23-18(26)14-6-15(8-20-7-14)19(27)24-16-5-4-13(2)22-9-16/h4-5,9-10,12,14-15,20H,3,6-8,11H2,1-2H3,(H,23,26)(H,24,27)/t14-,15+/m1/s1
• InChIKey: XMDUSUFSMCTKOU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[(1-ethyl-1H-imidazol-5-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[(3-ethylimidazol-4-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.821322
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3395295
• LogD (pH = 7.4): -2.30723
• Log P: -0.71398705
• 摩尔折射率: 103.5282 cm^3
• 极化性: 39.157658 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.57
• LOG S: -2.72
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6