{1-[2-(4-fluorophenoxy)ethanesulfonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 602944
• 分子式: C17H24FNO4S
• 平均质量: 357.4401632
• 单一同位素质量: 357.14100747
• SMILES: S(=O)(=O)(N1CC(CC=C)(CO)CCC1)CCOc1ccc(F)cc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)S(=O)(=O)CCOc1ccc(cc1)F
• InChI: InChI=1S/C17H24FNO4S/c1-2-8-17(14-20)9-3-10-19(13-17)24(21,22)12-11-23-16-6-4-15(18)5-7-16/h2,4-7,20H,1,3,8-14H2
• InChIKey: DLCPTDQDZMYYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(4-fluorophenoxy)ethanesulfonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(4-fluorophenoxy)ethanesulfonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: (3-allyl-1-{[2-(4-fluorophenoxy)ethyl]sulfonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.059113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7487614
• LogD (pH = 7.4): 1.7487614
• Log P: 1.7487614
• 摩尔折射率: 90.7852 cm^3
• 极化性: 35.94176 Å^3
• 极化表面积: 66.84 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: 2.89
• LOG S: -4.27
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7