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

• ChemBase编号: 551236
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(nc(cs1)CO)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3OS/c22-12-16-13-23-18(19-16)20-9-6-17(7-10-20)21-8-5-14-3-1-2-4-15(14)11-21/h1-4,13,17,22H,5-12H2
• InChIKey: GLYUSZPGYGRKPS-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]-1,3-thiazol-4-yl}methanol
• IUPAC传统名: {2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• 别名: {2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-1,3-thiazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.990316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3891076
• LogD (pH = 7.4): 1.3521202
• Log P: 2.5296223
• 摩尔折射率: 94.8353 cm^3
• 极化性: 36.0049 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: 1.46
• LOG S: -1.84
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3