N-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 828094
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(NCC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CNS(=O)(=O)C
• InChI: InChI=1S/C19H22N2O4S/c1-26(24,25)20-12-18(22)21-10-4-7-17(13-21)19(23)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,17,20H,4,7,10,12-13H2,1H3
• InChIKey: IMJIKWHBAKEEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[3-(2-naphthoyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.970274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77954024
• LogD (pH = 7.4): 0.77851987
• Log P: 0.7795533
• 摩尔折射率: 99.159 cm^3
• 极化性: 40.246037 Å^3
• 极化表面积: 83.55 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.52
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4