[1-(2-methoxy-5-methylbenzenesulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 653929
• 分子式: C17H25NO4S
• 平均质量: 339.4497
• 单一同位素质量: 339.15042929
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)S(=O)(=O)c1cc(C)ccc1OC
• InChI: InChI=1S/C17H25NO4S/c1-4-8-17(13-19)9-5-10-18(12-17)23(20,21)16-11-14(2)6-7-15(16)22-3/h4,6-7,11,19H,1,5,8-10,12-13H2,2-3H3
• InChIKey: XUHNARIYQYKQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxy-5-methylbenzenesulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-methoxy-5-methylbenzenesulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• 别名: {3-allyl-1-[(2-methoxy-5-methylphenyl)sulfonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2800968
• LogD (pH = 7.4): 2.2800968
• Log P: 2.2800968
• 摩尔折射率: 91.5462 cm^3
• 极化性: 36.119667 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.1
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5