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

• ChemBase编号: 434797
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C25H34N4O/c1-27(19-25-26-23-6-4-5-7-24(23)28(25)2)18-21-13-16-29(17-14-21)15-12-20-8-10-22(30-3)11-9-20/h4-11,21H,12-19H2,1-3H3
• InChIKey: NFXIBOXKWOEDGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9003114
• LogD (pH = 7.4): 1.2396762
• Log P: 3.8406131
• 摩尔折射率: 123.8348 cm^3
• 极化性: 49.25103 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.46
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7