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

• ChemBase编号: 618780
• 分子式: C27H31FN2O2
• 平均质量: 434.5456432
• 单一同位素质量: 434.23695646
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCc2ccc(F)cc2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCc1ccc(cc1)F
• InChI: InChI=1S/C27H31FN2O2/c28-25-10-8-21(9-11-25)12-14-29-17-22-4-3-7-27(16-22)32-20-26(31)19-30-15-13-23-5-1-2-6-24(23)18-30/h1-11,16,26,29,31H,12-15,17-20H2
• InChIKey: JJFIELYUDDXOLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1095458
• LogD (pH = 7.4): 1.6262928
• Log P: 4.6824307
• 摩尔折射率: 127.257 cm^3
• 极化性: 49.20566 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.81
• LOG S: -4.73
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10