({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 561195
• 分子式: C21H31ClN4
• 平均质量: 374.95064
• 单一同位素质量: 374.22372469
• SMILES: c1(n(ccn1)CC)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CCn1ccnc1CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H31ClN4/c1-3-26-14-11-23-21(26)17-24(2)15-19-5-4-12-25(16-19)13-10-18-6-8-20(22)9-7-18/h6-9,11,14,19H,3-5,10,12-13,15-17H2,1-2H3
• InChIKey: HODIZAQZJBNWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.633095
• LogD (pH = 7.4): 1.2933049
• Log P: 3.5959656
• 摩尔折射率: 110.8705 cm^3
• 极化性: 42.864563 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.57
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7