2-(3,3-diphenylpiperidin-1-yl)acetamide

• ChemBase编号: 857216
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C1(CN(CC(=O)N)CCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H22N2O/c20-18(22)14-21-13-7-12-19(15-21,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H2,20,22)
• InChIKey: AKTMMEKARCLQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diphenylpiperidin-1-yl)acetamide
• IUPAC传统名: 2-(3,3-diphenylpiperidin-1-yl)acetamide
• 别名: 2-(3,3-diphenylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.392183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4843961
• LogD (pH = 7.4): 2.2054534
• Log P: 2.722158
• 摩尔折射率: 99.591 cm^3
• 极化性: 34.769154 Å^3
• 极化表面积: 46.33 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: 1
• Log P: 3.0
• LOG S: -3.56
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4