3-(5-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 507862
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: N1(CC(N2CCOCC2)C1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C15H20N2O2S/c18-5-1-2-13-8-15(20-12-13)11-16-9-14(10-16)17-3-6-19-7-4-17/h8,12,14,18H,3-7,9-11H2
• InChIKey: XAJLXIODJWOXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-{5-[(3-morpholin-4-ylazetidin-1-yl)methyl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5877051
• LogD (pH = 7.4): 0.9631493
• Log P: 1.2224044
• 摩尔折射率: 78.7332 cm^3
• 极化性: 31.040863 Å^3
• 极化表面积: 35.94 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: -0.22
• LOG S: -0.14
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5