({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]amine

• ChemBase编号: 509289
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1c([nH]nc1C)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1[nH]nc(n1)C)C
• InChI: InChI=1S/C20H31N5O/c1-16-21-20(23-22-16)15-24(2)13-18-5-4-11-25(14-18)12-10-17-6-8-19(26-3)9-7-17/h6-9,18H,4-5,10-15H2,1-3H3,(H,21,22,23)
• InChIKey: PAPUMIHIYWQZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methyl[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 8.4034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3235126
• LogD (pH = 7.4): 0.29966927
• Log P: 1.2164198
• 摩尔折射率: 107.4147 cm^3
• 极化性: 40.79061 Å^3
• 极化表面积: 57.28 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: 1
• Log P: 2.2
• LOG S: -2.68
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8