4-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 467660
• 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(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H26N2O4S/c18-24(22,23)12-4-8-17(21)19-11-2-1-6-15(19)10-9-14-5-3-7-16(20)13-14/h3,5,7,13,15,20H,1-2,4,6,8-12H2,(H2,18,22,23)
• InChIKey: DPAOMPPRHGJLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-{2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• 摩尔折射率: 93.107 cm^3
• 极化性: 37.008926 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
• Acid pKa: 9.463129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3252299
• LogD (pH = 7.4): 1.3215622
• Log P: 1.3252773

Provided by Chembridge

• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.51