5-(methanesulfonylmethyl)-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine

• ChemBase编号: 584608
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(Cc1cnc(OC(CN2CCCC2)CCC=C)cc1)C
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CS(=O)(=O)C)CN1CCCC1
• InChI: InChI=1S/C17H26N2O3S/c1-3-4-7-16(13-19-10-5-6-11-19)22-17-9-8-15(12-18-17)14-23(2,20)21/h3,8-9,12,16H,1,4-7,10-11,13-14H2,2H3
• InChIKey: DKFYPYONGXUTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methanesulfonylmethyl)-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine
• IUPAC传统名: 5-(methanesulfonylmethyl)-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine
• 别名: 5-[(methylsulfonyl)methyl]-2-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyridine

理论计算性质

JChem

• Acid pKa: 17.909142
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4882137
• LogD (pH = 7.4): 1.2312719
• Log P: 1.7434932
• 摩尔折射率: 93.4314 cm^3
• 极化性: 36.935253 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.21
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 9