3-(5-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 654049
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2scc(C#CCO)c2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H20N2O2S/c23-10-4-5-15-11-17(25-14-15)13-22-9-3-6-16(12-22)20-21-18-7-1-2-8-19(18)24-20/h1-2,7-8,11,14,16,23H,3,6,9-10,12-13H2
• InChIKey: DEBJJXQOLNYWFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2192108
• LogD (pH = 7.4): 1.803895
• Log P: 3.4293122
• 摩尔折射率: 96.6864 cm^3
• 极化性: 38.868923 Å^3
• 极化表面积: 49.5 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: 2.46
• LOG S: -2.86
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5