4-(4-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 352459
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2ccc(C#CCCO)cc2)CCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H34N2O3/c1-31-26-16-23-12-14-29(19-24(23)17-27(26)32-2)25-7-5-13-28(20-25)18-22-10-8-21(9-11-22)6-3-4-15-30/h8-11,16-17,25,30H,4-5,7,12-15,18-20H2,1-2H3
• InChIKey: WULGEOYJGDRREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6267657
• LogD (pH = 7.4): 2.2738147
• Log P: 3.8430262
• 摩尔折射率: 127.8824 cm^3
• 极化性: 49.933014 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.92
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6