2-cyclopentyl-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 508456
• 分子式: C28H31FN2O2
• 平均质量: 446.5563432
• 单一同位素质量: 446.23695646
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)CC1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)CC1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C28H31FN2O2/c29-26-10-8-22(9-11-26)14-17-33-27-7-3-6-25(18-27)21-31(20-24-12-15-30-16-13-24)28(32)19-23-4-1-2-5-23/h3,6-13,15-16,18,23H,1-2,4-5,14,17,19-21H2
• InChIKey: PIMMOEXESMWZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-cyclopentyl-N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.394437
• LogD (pH = 7.4): 5.502418
• Log P: 5.504038
• 摩尔折射率: 128.5511 cm^3
• 极化性: 49.595337 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.28
• LOG S: -6.61
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10