N-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide

• ChemBase编号: 599133
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C22H28N2O3S/c1-23(28(2,26)27)17-14-21(25)24-16-9-15-22(18-24,19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13H,9,14-18H2,1-2H3
• InChIKey: BJNXBNIIKQXFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide
• 别名: N-[3-(3,3-diphenylpiperidin-1-yl)-3-oxopropyl]-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1284559
• LogD (pH = 7.4): 2.1284559
• Log P: 2.1284559
• 摩尔折射率: 121.956 cm^3
• 极化性: 44.121525 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.68
• LOG S: -4.62
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5