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

• ChemBase编号: 482495
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C25H34N4O/c1-27(19-25-26-23-8-4-5-9-24(23)28(25)2)17-21-7-6-15-29(18-21)16-14-20-10-12-22(30-3)13-11-20/h4-5,8-13,21H,6-7,14-19H2,1-3H3
• InChIKey: HOPHBPNWKOZLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-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): -0.65735596
• LogD (pH = 7.4): 1.5182002
• Log P: 3.88217
• 摩尔折射率: 123.736 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: -3.5
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7