3-(5-{[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 673109
• 分子式: C22H26N2OS
• 平均质量: 366.51964
• 单一同位素质量: 366.17658446
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(Cc2sc(C#CCO)cc2)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2OS/c25-15-3-6-21-7-8-22(26-21)17-23-12-10-20(11-13-23)24-14-9-18-4-1-2-5-19(18)16-24/h1-2,4-5,7-8,20,25H,9-17H2
• InChIKey: VFCURPUTXBFWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0894437
• LogD (pH = 7.4): 1.8669599
• Log P: 3.4576254
• 摩尔折射率: 107.0958 cm^3
• 极化性: 41.711376 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: 3.88
• LOG S: -4.18
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5