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

• ChemBase编号: 451183
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(CCN(CC)CC)C)ccc1)O
• Canonical SMILES: CCN(CCN(Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O)C)CC
• InChI: InChI=1S/C26H39N3O2/c1-4-28(5-2)16-15-27(3)18-22-9-8-12-26(17-22)31-21-25(30)20-29-14-13-23-10-6-7-11-24(23)19-29/h6-12,17,25,30H,4-5,13-16,18-21H2,1-3H3
• InChIKey: BANOQSIWSFKICR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.539544
• LogD (pH = 7.4): 0.5352951
• Log P: 3.641903
• 摩尔折射率: 130.484 cm^3
• 极化性: 50.80721 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -2.06
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9