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

• ChemBase编号: 702656
• 分子式: C25H34N4
• 平均质量: 390.56426
• 单一同位素质量: 390.27834711
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C25H34N4/c1-20-9-4-5-11-22(20)14-16-29-15-8-10-21(18-29)17-27(2)19-25-26-23-12-6-7-13-24(23)28(25)3/h4-7,9,11-13,21H,8,10,14-19H2,1-3H3
• InChIKey: XLMVBBFPNVATRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.026163075
• LogD (pH = 7.4): 1.9937824
• Log P: 4.5532627
• 摩尔折射率: 122.314 cm^3
• 极化性: 48.54418 Å^3
• 极化表面积: 24.3 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: 4.47
• LOG S: -3.99
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7