4-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 623185
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H26N2O4S/c18-24(22,23)13-3-5-17(21)19-12-2-1-4-15(19)9-6-14-7-10-16(20)11-8-14/h7-8,10-11,15,20H,1-6,9,12-13H2,(H2,18,22,23)
• InChIKey: DEIBLTITLRWBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-{2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.502841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.325234
• LogD (pH = 7.4): 1.3218856
• Log P: 1.3252773
• 摩尔折射率: 93.107 cm^3
• 极化性: 37.008904 Å^3
• 极化表面积: 100.7 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: 2
• Log P: 1.53
• LOG S: -2.51
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 7