3-(3,3-diphenylpiperidin-1-yl)-N-methylpropanamide

• ChemBase编号: 710318
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C1(CN(CCC(=O)NC)CCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)CCN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-22-20(24)13-16-23-15-8-14-21(17-23,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12H,8,13-17H2,1H3,(H,22,24)
• InChIKey: BBJAUBVITASYOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.145002
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.23240767
• LogD (pH = 7.4): 0.9446614
• Log P: 3.1828468
• 摩尔折射率: 109.1871 cm^3
• 极化性: 38.461353 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: 3.24
• LOG S: -4.24
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5