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

• ChemBase编号: 794200
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN2CCC(CC2)COC)cccc1)O
• Canonical SMILES: COCC1CCN(CC1)Cc1ccccc1OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C26H36N2O3/c1-30-19-21-10-13-27(14-11-21)17-24-8-4-5-9-26(24)31-20-25(29)18-28-15-12-22-6-2-3-7-23(22)16-28/h2-9,21,25,29H,10-20H2,1H3
• InChIKey: KFVMSXJBHTTXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(methoxymethyl)piperidin-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-(2-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(2-{[4-(methoxymethyl)-1-piperidinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.163573
• LogD (pH = 7.4): 1.3532448
• Log P: 3.3314295
• 摩尔折射率: 126.2612 cm^3
• 极化性: 49.217342 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.37
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8