3-(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 517749
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C17H24N2OS/c1-14-5-2-3-9-19(14)15-11-18(12-15)13-17-8-7-16(21-17)6-4-10-20/h7-8,14-15,20H,2-3,5,9-13H2,1H3
• InChIKey: JFNFKECAHOCENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.0095825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.026697492
• LogD (pH = 7.4): 1.7890838
• Log P: 2.8402853
• 摩尔折射率: 86.0036 cm^3
• 极化性: 34.030796 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.23
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5