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

• ChemBase编号: 552912
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H28N6O2/c1-4-26(13-15-8-23-25(3)12-15)20(28)17-7-16(9-21-10-17)19(27)24-18-6-5-14(2)22-11-18/h5-6,8,11-12,16-17,21H,4,7,9-10,13H2,1-3H3,(H,24,27)/t16-,17+/m0/s1
• InChIKey: XXGKGVRRDRPWGL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 119.5993 cm^3
• 极化性: 40.98843 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.82407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2370226
• LogD (pH = 7.4): -1.6477495
• Log P: -0.08765811

Provided by Chembridge

• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.39