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

• ChemBase编号: 840825
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(Cc2ncccc2)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C26H31N3O2/c1-28(18-24-10-4-5-13-27-24)16-21-7-6-11-26(15-21)31-20-25(30)19-29-14-12-22-8-2-3-9-23(22)17-29/h2-11,13,15,25,30H,12,14,16-20H2,1H3
• InChIKey: YCUINXWIRYTSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[methyl(pyridin-2-ylmethyl)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-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(3-{[methyl(2-pyridinylmethyl)amino]methyl}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): -0.6486892
• LogD (pH = 7.4): 2.5148847
• Log P: 3.497915
• 摩尔折射率: 124.9012 cm^3
• 极化性: 48.756165 Å^3
• 极化表面积: 48.83 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: 3.3
• LOG S: -3.18
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9