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

• ChemBase编号: 475811
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C(=O)(C1CN(C(=O)CC1)CCc1cc(F)ccc1)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C(C)C
• InChI: InChI=1S/C20H29FN2O3/c1-15(2)23(11-12-26-3)20(25)17-7-8-19(24)22(14-17)10-9-16-5-4-6-18(21)13-16/h4-6,13,15,17H,7-12,14H2,1-3H3
• InChIKey: LXBJDJCETNLOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-(2-methoxyethyl)-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-N-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-N-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.98994
• LogD (pH = 7.4): 1.9899406
• Log P: 1.9899406
• 摩尔折射率: 99.252 cm^3
• 极化性: 38.172215 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6