N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 676511
• 分子式: C23H34FN3O2
• 平均质量: 403.5333632
• 单一同位素质量: 403.26350556
• SMILES: N1(C(=O)CCC1)CCCC(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)CCCN1CCCC1=O)C
• InChI: InChI=1S/C23H34FN3O2/c1-25(22(28)7-3-12-27-13-4-8-23(27)29)18-20-10-15-26(16-11-20)14-9-19-5-2-6-21(24)17-19/h2,5-6,17,20H,3-4,7-16,18H2,1H3
• InChIKey: ZBSHZCIABCSHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-(2-oxo-1-pyrrolidinyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99780524
• LogD (pH = 7.4): 0.74054474
• Log P: 1.9313767
• 摩尔折射率: 114.1623 cm^3
• 极化性: 43.702877 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.5
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9