1-[2-(3-fluorophenyl)ethyl]-N-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 472192
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(F)ccc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C21H22F2N2O2/c22-18-5-1-3-15(11-18)9-10-25-14-17(7-8-20(25)26)21(27)24-13-16-4-2-6-19(23)12-16/h1-6,11-12,17H,7-10,13-14H2,(H,24,27)
• InChIKey: GTCRANZJZGDHQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208059
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.907032
• LogD (pH = 7.4): 2.907032
• Log P: 2.9070323
• 摩尔折射率: 98.9734 cm^3
• 极化性: 37.534904 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6