N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 558371
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)NCC2(CCN(CC2)C)c2ccccc2)c[nH]nc1
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)c1c[nH]nc1)c1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-21-9-7-17(8-10-21,15-5-3-2-4-6-15)13-18-16(22)14-11-19-20-12-14/h2-6,11-12H,7-10,13H2,1H3,(H,18,22)(H,19,20)
• InChIKey: AGMJNHJAQCMMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.04796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7838703
• LogD (pH = 7.4): -0.13895838
• Log P: 0.9087321
• 摩尔折射率: 88.4827 cm^3
• 极化性: 33.25567 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.53
• LOG S: -2.68
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4