2-methyl-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 358459
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: S(=O)(=O)(c1c(C)cccc1)NCCC1CN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCC(C1)CCNS(=O)(=O)c1ccccc1C)C
• InChI: InChI=1S/C17H28N2O2S/c1-14(2)19-12-6-8-16(13-19)10-11-18-22(20,21)17-9-5-4-7-15(17)3/h4-5,7,9,14,16,18H,6,8,10-13H2,1-3H3
• InChIKey: YDJXWCVXUCEJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: N-[2-(1-isopropylpiperidin-3-yl)ethyl]-2-methylbenzenesulfonamide
• 别名: N-[2-(1-isopropylpiperidin-3-yl)ethyl]-2-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.417996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27339956
• LogD (pH = 7.4): 1.2063688
• Log P: 2.8277516
• 摩尔折射率: 92.1913 cm^3
• 极化性: 36.576946 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.54
• LOG S: -3.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5