4-[(3,3-diphenylpiperidin-1-yl)methyl]-N-methylbenzamide

• ChemBase编号: 537948
• 分子式: C26H28N2O
• 平均质量: 384.51332
• 单一同位素质量: 384.22016353
• SMILES: C1(CN(Cc2ccc(C(=O)NC)cc2)CCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H28N2O/c1-27-25(29)22-15-13-21(14-16-22)19-28-18-8-17-26(20-28,23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-16H,8,17-20H2,1H3,(H,27,29)
• InChIKey: MQVWMWJLUIFHTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851256
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4553409
• LogD (pH = 7.4): 2.710241
• Log P: 4.849907
• 摩尔折射率: 130.2719 cm^3
• 极化性: 46.01665 Å^3
• 极化表面积: 32.34 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: 4.31
• LOG S: -6.36
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5