1-{[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 413193
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O3/c23-16-6-8-21(9-7-16)13-17-11-18(20-25-17)19(24)22-10-5-14-3-1-2-4-15(14)12-22/h1-4,11,16,23H,5-10,12-13H2
• InChIKey: MIUJGBILCRGOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-{[3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)isoxazol-5-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41801366
• LogD (pH = 7.4): 0.85353637
• Log P: 0.9654531
• 摩尔折射率: 96.0665 cm^3
• 极化性: 36.017315 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.04
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3