N-(3-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 574389
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C18H28N2O4S/c1-24-17-9-7-15(8-10-17)5-6-16-4-3-13-20(14-16)18(21)11-12-19-25(2,22)23/h7-10,16,19H,3-6,11-14H2,1-2H3
• InChIKey: LYYMGJHKZOBNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-(3-{3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.218027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1244403
• LogD (pH = 7.4): 1.1243826
• Log P: 1.1244411
• 摩尔折射率: 97.737 cm^3
• 极化性: 38.840023 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7