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

• ChemBase编号: 780397
• 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(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1nncn1C)C
• InChI: InChI=1S/C20H31N5O/c1-23(15-20-22-21-16-24(20)2)14-18-9-12-25(13-10-18)11-8-17-4-6-19(26-3)7-5-17/h4-7,16,18H,8-15H2,1-3H3
• InChIKey: VWGJMPFMFISQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(4-methyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-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): -3.4829943
• LogD (pH = 7.4): -0.64283115
• Log P: 1.4754333
• 摩尔折射率: 108.0953 cm^3
• 极化性: 40.798527 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: 2.11
• LOG S: -2.6
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8