1-[(3-fluorophenyl)methyl]-N-[2-(4-methylphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 630477
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)CCC(C(=O)NC(c2ccc(cc2)C)(C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NC(c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C23H27FN2O2/c1-16-7-10-19(11-8-16)23(2,3)25-22(28)18-9-12-21(27)26(15-18)14-17-5-4-6-20(24)13-17/h4-8,10-11,13,18H,9,12,14-15H2,1-3H3,(H,25,28)
• InChIKey: VLNSVHKXALZLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-[2-(4-methylphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-[2-(4-methylphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-[1-methyl-1-(4-methylphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.704659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6862419
• LogD (pH = 7.4): 3.6862419
• Log P: 3.686242
• 摩尔折射率: 108.1002 cm^3
• 极化性: 41.435436 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: -5.15
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5