1-(cyclohexylmethyl)-N-[3-(4-fluorophenyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 851513
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccc(F)cc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN2O2/c23-20-11-8-17(9-12-20)7-4-14-24-22(27)19-10-13-21(26)25(16-19)15-18-5-2-1-3-6-18/h8-9,11-12,18-19H,1-7,10,13-16H2,(H,24,27)
• InChIKey: SSAYMPRTINNLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[3-(4-fluorophenyl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[3-(4-fluorophenyl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[3-(4-fluorophenyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.279772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5987089
• LogD (pH = 7.4): 3.598709
• Log P: 3.598709
• 摩尔折射率: 104.4904 cm^3
• 极化性: 40.410904 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.93
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7