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

• ChemBase编号: 713225
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN(CCCO)C)cc1)O
• Canonical SMILES: OCCCN(Cc1ccc(cc1)OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C23H32N2O3/c1-24(12-4-14-26)15-19-7-9-23(10-8-19)28-18-22(27)17-25-13-11-20-5-2-3-6-21(20)16-25/h2-3,5-10,22,26-27H,4,11-18H2,1H3
• InChIKey: LSPSMHBMWQTBMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4058084
• LogD (pH = 7.4): 0.046171382
• Log P: 2.2795002
• 摩尔折射率: 114.1254 cm^3
• 极化性: 44.343857 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.64
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 10