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

• ChemBase编号: 769454
• 分子式: C24H30N2OS
• 平均质量: 394.5728
• 单一同位素质量: 394.20788459
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2sc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCCC(C1)N1CCc2c(C1)cccc2)(O)C
• InChI: InChI=1S/C24H30N2OS/c1-24(2,27)13-11-22-9-10-23(28-22)18-25-14-5-8-21(17-25)26-15-12-19-6-3-4-7-20(19)16-26/h3-4,6-7,9-10,21,27H,5,8,12,14-18H2,1-2H3
• InChIKey: TUXLQAWAPAVYKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4729847
• LogD (pH = 7.4): 3.2039142
• Log P: 4.6121798
• 摩尔折射率: 115.932 cm^3
• 极化性: 45.40002 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: 3.59
• LOG S: -5.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5