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

• ChemBase编号: 645496
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(cnn1)C)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1nncn1C)C
• InChI: InChI=1S/C20H31N5O/c1-23(15-20-22-21-16-24(20)2)13-17-7-6-11-25(14-17)12-10-18-8-4-5-9-19(18)26-3/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3
• InChIKey: PTIVKQQEWVFJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(4-methyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3202846
• LogD (pH = 7.4): -0.53793126
• Log P: 1.5169901
• 摩尔折射率: 107.9965 cm^3
• 极化性: 40.800056 Å^3
• 极化表面积: 46.42 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: 2.07
• LOG S: -2.57
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8