({4-[2-(dimethylamino)ethoxy]phenyl}methyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 396195
• 分子式: C27H41N3O2
• 平均质量: 439.63334
• 单一同位素质量: 439.31987757
• SMILES: N1(CC(CN(Cc2ccc(cc2)OCCN(C)C)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(cc1)OCCN(C)C)C
• InChI: InChI=1S/C27H41N3O2/c1-28(2)18-19-32-27-13-9-24(10-14-27)20-29(3)21-25-6-5-16-30(22-25)17-15-23-7-11-26(31-4)12-8-23/h7-14,25H,5-6,15-22H2,1-4H3
• InChIKey: GPJROQBMDZDMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[2-(dimethylamino)ethoxy]phenyl}methyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: ({4-[2-(dimethylamino)ethoxy]phenyl}methyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 2-(4-{[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenoxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5367894
• LogD (pH = 7.4): -0.22428533
• Log P: 4.1600423
• 摩尔折射率: 135.0841 cm^3
• 极化性: 52.71488 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -2.38
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 10