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

• ChemBase编号: 580953
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: S(=O)(=O)(NC(C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-17(22-27(2,25)26)20(24)23-15-9-14-21(16-23,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,22H,9,14-16H2,1-2H3
• InChIKey: QMCIFJKRGZLJLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.14461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2365227
• LogD (pH = 7.4): 2.2358394
• Log P: 2.2365313
• 摩尔折射率: 116.8538 cm^3
• 极化性: 42.28029 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.27
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4