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

• ChemBase编号: 414337
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(cc(n1)C)CNC(=O)[C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C19H26N6O2/c1-12-4-5-16(10-21-12)23-19(27)15-7-14(8-20-9-15)18(26)22-11-17-6-13(2)24-25(17)3/h4-6,10,14-15,20H,7-9,11H2,1-3H3,(H,22,26)(H,23,27)/t14-,15+/m1/s1
• InChIKey: MEPLEDTWCNUDHZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[(2,5-dimethylpyrazol-3-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.821037
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7670364
• LogD (pH = 7.4): -2.1772082
• Log P: -0.61677086
• 摩尔折射率: 114.423 cm^3
• 极化性: 39.073406 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