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

• ChemBase编号: 822346
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(nc2c(cc1CO)cccc2)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27N3O/c28-17-21-15-19-6-3-4-8-23(19)25-24(21)26-13-10-22(11-14-26)27-12-9-18-5-1-2-7-20(18)16-27/h1-8,15,22,28H,9-14,16-17H2
• InChIKey: WTWKWCDUQFVSOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.650601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50891554
• LogD (pH = 7.4): 2.2699008
• Log P: 3.85722
• 摩尔折射率: 114.9106 cm^3
• 极化性: 44.917774 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.8
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3