1-{4-[(4-methylpiperazin-1-yl)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 511760
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN2CCN(CC2)C)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C24H33N3O2/c1-25-12-14-26(15-13-25)16-20-6-8-24(9-7-20)29-19-23(28)18-27-11-10-21-4-2-3-5-22(21)17-27/h2-9,23,28H,10-19H2,1H3
• InChIKey: OXYMVKQOQGQIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methylpiperazin-1-yl)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{4-[(4-methylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{4-[(4-methylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5850716
• LogD (pH = 7.4): 0.95864505
• Log P: 2.756762
• 摩尔折射率: 119.0178 cm^3
• 极化性: 46.37932 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.29
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7