4-(3,3-diphenylpiperidin-1-yl)-N-methyl-4-oxobutanamide

• ChemBase编号: 828282
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-23-20(25)13-14-21(26)24-16-8-15-22(17-24,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12H,8,13-17H2,1H3,(H,23,25)
• InChIKey: GOWQPSRZRVAOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-diphenylpiperidin-1-yl)-N-methyl-4-oxobutanamide
• IUPAC传统名: 4-(3,3-diphenylpiperidin-1-yl)-N-methyl-4-oxobutanamide
• 别名: 4-(3,3-diphenylpiperidin-1-yl)-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.83644
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5196078
• LogD (pH = 7.4): 2.5196078
• Log P: 2.5196078
• 摩尔折射率: 113.5676 cm^3
• 极化性: 40.029575 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: 2.8
• LOG S: -4.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5