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

• ChemBase编号: 533021
• 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(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)CCCN1CCCC1=O
• InChI: InChI=1S/C23H34FN3O2/c1-25(22(28)8-4-13-27-14-5-9-23(27)29)18-19-10-15-26(16-11-19)17-12-20-6-2-3-7-21(20)24/h2-3,6-7,19H,4-5,8-18H2,1H3
• InChIKey: RRDWGOVMHOPNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-({1-[2-(2-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): -0.98121905
• LogD (pH = 7.4): 0.7614815
• Log P: 1.9313767
• 摩尔折射率: 114.1623 cm^3
• 极化性: 43.704224 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: -2.37
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9