N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 597317
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(c(nn(c1)C)C)CNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C18H31N5O/c1-14-16(12-22(3)20-14)11-19-18(24)15-5-4-8-23(13-15)17-6-9-21(2)10-7-17/h12,15,17H,4-11,13H2,1-3H3,(H,19,24)
• InChIKey: MXNIDPVIWIUGFJ-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-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.977287
• LogD (pH = 7.4): -2.7807145
• Log P: 0.14643049
• 摩尔折射率: 108.4935 cm^3
• 极化性: 37.398933 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.92
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4