1-[(3-fluorophenyl)methyl]-N-[2-(naphthalen-1-yl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 831530
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: N1(C(=O)CCC(C(=O)NC(c2c3c(ccc2)cccc3)(C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NC(c1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C26H27FN2O2/c1-26(2,23-12-6-9-19-8-3-4-11-22(19)23)28-25(31)20-13-14-24(30)29(17-20)16-18-7-5-10-21(27)15-18/h3-12,15,20H,13-14,16-17H2,1-2H3,(H,28,31)
• InChIKey: VRZUASAIRPCUTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.738385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1622972
• LogD (pH = 7.4): 4.1622972
• Log P: 4.1622972
• 摩尔折射率: 119.5092 cm^3
• 极化性: 47.176563 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: 4.46
• LOG S: -5.26
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5