N-[(2R)-1-(3,3-diphenylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide

• ChemBase编号: 494650
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)[C@H](NC(=O)C)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: CC(=O)N[C@@H](C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H26N2O2/c1-17(23-18(2)25)21(26)24-15-9-14-22(16-24,19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,17H,9,14-16H2,1-2H3,(H,23,25)/t17-/m1/s1
• InChIKey: XVRHUBCLDOIFGH-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-(3,3-diphenylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-(3,3-diphenylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
• 别名: N-[(1R)-2-(3,3-diphenylpiperidin-1-yl)-1-methyl-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.120209
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7414925
• LogD (pH = 7.4): 2.7414918
• Log P: 2.7414925
• 摩尔折射率: 113.2528 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4