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

• ChemBase编号: 329238
• 分子式: C20H30ClN5
• 平均质量: 375.9387
• 单一同位素质量: 375.21897367
• SMILES: c1(nc(nn1C)C)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nc(nn1C)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H30ClN5/c1-16-22-20(25(3)23-16)15-24(2)13-18-5-4-11-26(14-18)12-10-17-6-8-19(21)9-7-17/h6-9,18H,4-5,10-15H2,1-3H3
• InChIKey: HZOFEVAHUZWKCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56386167
• LogD (pH = 7.4): 1.1103187
• Log P: 3.3556166
• 摩尔折射率: 120.9723 cm^3
• 极化性: 41.89011 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.0
• LOG S: -3.5
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7