1-[4-(morpholin-4-ylmethyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 777676
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN2CCOCC2)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C23H30N2O3/c26-22(17-25-10-9-20-3-1-2-4-21(20)16-25)18-28-23-7-5-19(6-8-23)15-24-11-13-27-14-12-24/h1-8,22,26H,9-18H2
• InChIKey: MTCTZZLMLFXYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[4-(4-morpholinylmethyl)phenoxy]-2-propanol

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): -1.1374102
• LogD (pH = 7.4): 1.7819772
• Log P: 2.691142
• 摩尔折射率: 112.0422 cm^3
• 极化性: 43.684566 Å^3
• 极化表面积: 45.17 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: 2.94
• LOG S: -1.91
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7