(3R,5S)-N3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase编号: 676657
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c(n(nc1)C)C)CNC(=O)[C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C19H26N6O2/c1-12-4-5-17(11-21-12)24-19(27)15-6-14(7-20-8-15)18(26)22-9-16-10-23-25(3)13(16)2/h4-5,10-11,14-15,20H,6-9H2,1-3H3,(H,22,26)(H,24,27)/t14-,15+/m1/s1
• InChIKey: YXCJOHHFYUKUFP-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.82139
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6182384
• LogD (pH = 7.4): -2.0290112
• Log P: -0.4685808
• 摩尔折射率: 115.1037 cm^3
• 极化性: 39.074184 Å^3
• 极化表面积: 100.94 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: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.98
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5