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

• ChemBase编号: 661151
• 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(COc1cc(CN2CCN(CC2)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN1CCN(CC1)C
• InChI: InChI=1S/C24H33N3O2/c1-25-11-13-26(14-12-25)16-20-5-4-8-24(15-20)29-19-23(28)18-27-10-9-21-6-2-3-7-22(21)17-27/h2-8,15,23,28H,9-14,16-19H2,1H3
• InChIKey: KTWQQMSWXBOXQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5381272
• LogD (pH = 7.4): 1.007191
• Log P: 2.756762
• 摩尔折射率: 119.0178 cm^3
• 极化性: 46.379353 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