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

• ChemBase编号: 494409
• 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)N(C2CCCCC2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C20H27FN2O2/c1-22(18-8-3-2-4-9-18)20(25)16-10-11-19(24)23(14-16)13-15-6-5-7-17(21)12-15/h5-7,12,16,18H,2-4,8-11,13-14H2,1H3
• InChIKey: MNDYUHVTDZKPOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7741413
• LogD (pH = 7.4): 2.7741425
• Log P: 2.7741425
• 摩尔折射率: 95.3003 cm^3
• 极化性: 36.7338 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.85
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4