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

• ChemBase编号: 778059
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: n1c(OC(CN2CCCC2)CCC=C)ccc(c1)CSC
• Canonical SMILES: CSCc1ccc(nc1)OC(CN1CCCC1)CCC=C
• InChI: InChI=1S/C17H26N2OS/c1-3-4-7-16(13-19-10-5-6-11-19)20-17-9-8-15(12-18-17)14-21-2/h3,8-9,12,16H,1,4-7,10-11,13-14H2,2H3
• InChIKey: YHJYHMALRYUUGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.74029255
• LogD (pH = 7.4): 2.2543006
• Log P: 4.0120773
• 摩尔折射率: 91.9223 cm^3
• 极化性: 35.83847 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.58
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 9