N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 441224
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1c[nH]nc1)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C20H28N4O2/c1-23(20(25)18-13-21-22-14-18)15-16-7-10-24(11-8-16)12-9-17-5-3-4-6-19(17)26-2/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,21,22)
• InChIKey: WIZWBDDPZKJYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.010069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1934739
• LogD (pH = 7.4): 0.46652317
• Log P: 1.6476167
• 摩尔折射率: 104.7171 cm^3
• 极化性: 39.38202 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.94
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6