(5-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 745081
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N2O2/c23-15-20-8-7-19(24-20)14-21-10-3-6-18(13-21)22-11-9-16-4-1-2-5-17(16)12-22/h1-2,4-5,7-8,18,23H,3,6,9-15H2
• InChIKey: HEYLAERFLFRDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0042871
• LogD (pH = 7.4): 1.1783017
• Log P: 2.3761113
• 摩尔折射率: 96.8375 cm^3
• 极化性: 37.332993 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.31
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4