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

• ChemBase编号: 709650
• 分子式: C19H28ClN5
• 平均质量: 361.91212
• 单一同位素质量: 361.2033236
• SMILES: n1c([nH]nc1C)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CN(Cc1[nH]nc(n1)C)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN5/c1-15-21-19(23-22-15)14-24(2)13-17-8-11-25(12-9-17)10-7-16-3-5-18(20)6-4-16/h3-6,17H,7-14H2,1-2H3,(H,21,22,23)
• InChIKey: FVVXRANKSXVPBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.478642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6234332
• LogD (pH = 7.4): 1.218971
• Log P: 2.2477562
• 摩尔折射率: 105.8551 cm^3
• 极化性: 40.12896 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.32
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7