N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 560056
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: c1(c(nn(c1)C)C)CNC(=O)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCc1cn(nc1C)C
• InChI: InChI=1S/C24H36N6O/c1-18-5-4-6-22(26-18)17-29-11-9-23(10-12-29)30-13-7-20(8-14-30)24(31)25-15-21-16-28(3)27-19(21)2/h4-6,16,20,23H,7-15,17H2,1-3H3,(H,25,31)
• InChIKey: POEGBFMEBJGGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.530102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3061728
• LogD (pH = 7.4): -1.6929418
• Log P: 0.7101658
• 摩尔折射率: 135.1725 cm^3
• 极化性: 47.858295 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6