N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1,4-dimethylpiperidine-4-carboxamide

• ChemBase编号: 434717
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1(c(cc(n1)C)CNC(=O)C1(CCN(CC1)C)C)C
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C14H24N4O/c1-11-9-12(18(4)16-11)10-15-13(19)14(2)5-7-17(3)8-6-14/h9H,5-8,10H2,1-4H3,(H,15,19)
• InChIKey: NOTNHKCLRVQGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1,4-dimethylpiperidine-4-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,4-dimethylpiperidine-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1,4-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.511996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7880926
• LogD (pH = 7.4): -1.2197044
• Log P: 0.43973234
• 摩尔折射率: 87.5749 cm^3
• 极化性: 29.23645 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3