N-ethyl-1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 443594
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCC(C(=O)N(CCN2CCCC2)CC)C1)Cc1c(F)cccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1F)CCN1CCCC1
• InChI: InChI=1S/C21H30FN3O2/c1-2-24(14-13-23-11-5-6-12-23)21(27)18-9-10-20(26)25(16-18)15-17-7-3-4-8-19(17)22/h3-4,7-8,18H,2,5-6,9-16H2,1H3
• InChIKey: OFSKQYHRECARTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: N-ethyl-1-(2-fluorobenzyl)-6-oxo-N-[2-(1-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1995891
• LogD (pH = 7.4): 0.5310461
• Log P: 1.7561219
• 摩尔折射率: 104.5948 cm^3
• 极化性: 40.09964 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7