3-[5-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 739910
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: n1c(N2CCN(Cc3scc(C#CCO)c3)CC2)cccc1C(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1)c1cccc(n1)C(C)C
• InChI: InChI=1S/C20H25N3OS/c1-16(2)19-6-3-7-20(21-19)23-10-8-22(9-11-23)14-18-13-17(15-25-18)5-4-12-24/h3,6-7,13,15-16,24H,8-12,14H2,1-2H3
• InChIKey: PGMLNQAGLBRFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(6-isopropylpyridin-2-yl)piperazin-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): 1.493421
• LogD (pH = 7.4): 3.678746
• Log P: 4.0239353
• 摩尔折射率: 102.4365 cm^3
• 极化性: 39.297573 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.61
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6