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

• ChemBase编号: 443044
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(nn(c1)C)C)CNC(=O)C1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(C(=O)NCc1cn(nc1C)C)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15-16(14-23(3)21-15)13-20-18(24)19(9-11-22(2)12-10-19)17-7-5-4-6-8-17/h4-8,14H,9-13H2,1-3H3,(H,20,24)
• InChIKey: IIRMTVLMEMWXKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.448259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4208927
• LogD (pH = 7.4): 0.26243815
• Log P: 1.6535351
• 摩尔折射率: 107.7924 cm^3
• 极化性: 36.98689 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4