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

• ChemBase编号: 543091
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(N2CCN(Cc3scc(C#CCO)c3)CC2)c2c(ccn1)cccc2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C21H21N3OS/c25-13-3-4-17-14-19(26-16-17)15-23-9-11-24(12-10-23)21-20-6-2-1-5-18(20)7-8-22-21/h1-2,5-8,14,16,25H,9-13,15H2
• InChIKey: ZAPCBEICMHSXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(isoquinolin-1-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(isoquinolin-1-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-{5-[(4-isoquinolin-1-ylpiperazin-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): 1.2217427
• LogD (pH = 7.4): 3.2127569
• Log P: 3.6385198
• 摩尔折射率: 105.0938 cm^3
• 极化性: 41.36951 Å^3
• 极化表面积: 39.6 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: 2.0
• LOG S: -2.55
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5