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

• ChemBase编号: 579095
• 分子式: C26H38FN3O
• 平均质量: 427.5978232
• 单一同位素质量: 427.29989107
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2ccc(cc2)OCCN(C)C)C)CC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCCN(C)C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C26H38FN3O/c1-28(2)17-18-31-26-9-7-23(8-10-26)20-29(3)21-24-12-15-30(16-13-24)14-11-22-5-4-6-25(27)19-22/h4-10,19,24H,11-18,20-21H2,1-3H3
• InChIKey: IBJZLHGBZNUHPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.1639295
• LogD (pH = 7.4): -0.64266413
• Log P: 4.418859
• 摩尔折射率: 128.9361 cm^3
• 极化性: 49.818 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -2.81
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 10