({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 379239
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H32N4O/c1-23(15-20-13-22-24(2)16-20)14-19-5-4-11-25(17-19)12-10-18-6-8-21(26-3)9-7-18/h6-9,13,16,19H,4-5,10-12,14-15,17H2,1-3H3
• InChIKey: ANWGXLWFCWMWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-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): -2.3909721
• LogD (pH = 7.4): 0.19630232
• Log P: 2.7269292
• 摩尔折射率: 119.5052 cm^3
• 极化性: 41.68224 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: -2.35
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7