2-(3-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 368931
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H34N2O4/c1-29-24-14-20-8-10-27(17-21(20)15-25(24)30-2)22-6-4-9-26(18-22)16-19-5-3-7-23(13-19)31-12-11-28/h3,5,7,13-15,22,28H,4,6,8-12,16-18H2,1-2H3
• InChIKey: XEVFKFSDVUWUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13771242
• LogD (pH = 7.4): 1.5659845
• Log P: 3.0000975
• 摩尔折射率: 123.4351 cm^3
• 极化性: 48.022236 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.58
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6