N-(2,2-diphenylpropyl)-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 644775
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)NCC(c2ccccc2)(c2ccccc2)C)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCC(c1ccccc1)(c1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-21(18-9-5-3-6-10-18,19-11-7-4-8-12-19)17-23-20(25)22(26)13-15-24(2)16-14-22/h3-12,26H,13-17H2,1-2H3,(H,23,25)
• InChIKey: HHVAHYGRTLBYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-diphenylpropyl)-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-(2,2-diphenylpropyl)-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-(2,2-diphenylpropyl)-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24765754
• LogD (pH = 7.4): 1.5199485
• Log P: 2.521005
• 摩尔折射率: 115.3824 cm^3
• 极化性: 40.976868 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5