N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 854008
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-14-19(23-22-16)21(26)24(2)15-17-8-11-25(12-9-17)13-10-18-6-4-5-7-20(18)27-3/h4-7,14,17H,8-13,15H2,1-3H3,(H,22,23)
• InChIKey: GNAMAKASMSZMMR-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,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.926187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6080702
• LogD (pH = 7.4): 1.0528836
• Log P: 2.5037038
• 摩尔折射率: 109.4948 cm^3
• 极化性: 41.148445 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: 2.31
• LOG S: -3.85
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6