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

• ChemBase编号: 724255
• 分子式: C26H36N4
• 平均质量: 404.59084
• 单一同位素质量: 404.29399717
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(Cc1nc2c(n1C)cccc2)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H36N4/c1-4-29(20-26-27-24-11-7-8-12-25(24)28(26)3)19-22-13-16-30(17-14-22)18-15-23-10-6-5-9-21(23)2/h5-12,22H,4,13-20H2,1-3H3
• InChIKey: HIRNLRJGCZVZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: ethyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• 别名: N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1747553
• LogD (pH = 7.4): 1.8314451
• Log P: 4.868514
• 摩尔折射率: 127.1614 cm^3
• 极化性: 50.391193 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: 5.0
• LOG S: -4.07
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7