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

• ChemBase编号: 833835
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(F)ccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cccc(c1)F
• InChI: InChI=1S/C20H27FN2O2/c21-18-8-4-7-16(11-18)12-22-20(25)17-9-10-19(24)23(14-17)13-15-5-2-1-3-6-15/h4,7-8,11,15,17H,1-3,5-6,9-10,12-14H2,(H,22,25)
• InChIKey: NTBVRZHWOAHXCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.994135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.865479
• LogD (pH = 7.4): 2.8654792
• Log P: 2.8654792
• 摩尔折射率: 95.1344 cm^3
• 极化性: 36.733833 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: 3.5
• LOG S: -4.05
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5