({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 375852
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(cn(nc1)C)CN(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H32N4O/c1-23(16-19-14-22-24(2)17-19)15-18-8-11-25(12-9-18)13-10-20-6-4-5-7-21(20)26-3/h4-7,14,17-18H,8-13,15-16H2,1-3H3
• InChIKey: IPWDZAICXOABOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4847035
• LogD (pH = 7.4): -0.2976305
• Log P: 2.6853726
• 摩尔折射率: 119.604 cm^3
• 极化性: 41.68379 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.5
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7