N'-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N,N-dimethyl-N'-(pyridin-4-ylmethyl)butanediamide

• ChemBase编号: 513214
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)CCC(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C27H30FN3O3/c1-30(2)26(32)10-11-27(33)31(19-22-12-15-29-16-13-22)20-23-4-3-5-25(18-23)34-17-14-21-6-8-24(28)9-7-21/h3-9,12-13,15-16,18H,10-11,14,17,19-20H2,1-2H3
• InChIKey: GDGMJNIIIHXUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N,N-dimethyl-N'-(pyridin-4-ylmethyl)butanediamide
• IUPAC传统名: N'-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N,N-dimethyl-N'-(pyridin-4-ylmethyl)succinamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N',N'-dimethyl-N-(4-pyridinylmethyl)succinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0021744
• LogD (pH = 7.4): 3.1101553
• Log P: 3.111775
• 摩尔折射率: 129.8837 cm^3
• 极化性: 49.69698 Å^3
• 极化表面积: 62.74 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: 3.3
• LOG S: -4.68
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 11