N-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}methanesulfonamide

• ChemBase编号: 628184
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(C(=O)CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCNS(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O4S/c1-25(23,24)19-12-11-18(22)20-13-5-8-16(14-20)17(21)10-9-15-6-3-2-4-7-15/h2-4,6-7,16,19H,5,8-14H2,1H3
• InChIKey: OEBWLPMFVLWYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}methanesulfonamide
• IUPAC传统名: N-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}methanesulfonamide
• 别名: N-{3-oxo-3-[3-(3-phenylpropanoyl)-1-piperidinyl]propyl}methanesulfonamide (non-preferred name)

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 83.55 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.218026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8813834
• LogD (pH = 7.4): 0.8813257
• Log P: 0.88138425
• 摩尔折射率: 96.4651 cm^3
• 极化性: 38.316902 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 7