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

• ChemBase编号: 411569
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(CC(C(=O)NCCc2cc(F)ccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCc1cccc(c1)F
• InChI: InChI=1S/C21H29FN2O2/c22-18-7-5-6-16(14-18)12-13-23-21(26)17-10-11-20(25)24(15-17)19-8-3-1-2-4-9-19/h5-7,14,17,19H,1-4,8-13,15H2,(H,23,26)
• InChIKey: CTEIAJHTIVZGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.219377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.283696
• LogD (pH = 7.4): 3.2836964
• Log P: 3.2836964
• 摩尔折射率: 99.7596 cm^3
• 极化性: 38.572876 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5