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

• ChemBase编号: 859762
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)n(ncc1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccnn1C)C
• InChI: InChI=1S/C21H30N4O2/c1-23(21(26)19-10-12-22-24(19)2)15-17-7-6-13-25(16-17)14-11-18-8-4-5-9-20(18)27-3/h4-5,8-10,12,17H,6-7,11,13-16H2,1-3H3
• InChIKey: QCASDJUOHUCWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1623412
• LogD (pH = 7.4): 0.46107036
• Log P: 2.003526
• 摩尔折射率: 119.7118 cm^3
• 极化性: 41.14409 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.34
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6