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

• ChemBase编号: 843173
• 分子式: C23H34FN3O2
• 平均质量: 403.5333632
• 单一同位素质量: 403.26350556
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCN1CCCC1=O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H34FN3O2/c1-2-26(23(29)11-15-27-13-5-9-22(27)28)18-20-7-4-12-25(17-20)14-10-19-6-3-8-21(24)16-19/h3,6,8,16,20H,2,4-5,7,9-15,17-18H2,1H3
• InChIKey: DNEXSHTYGNPOBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9333101
• LogD (pH = 7.4): 0.79129624
• Log P: 2.0410802
• 摩尔折射率: 114.0571 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: 2.77
• LOG S: -2.21
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8