1-{2-hydroxy-3-[4-methoxy-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 322443
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(CN2Cc3c(CC2)cccc3)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1)cccc2)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C25H34N2O4/c1-30-24-6-7-25(31-18-23(29)17-26-12-9-22(28)10-13-26)21(14-24)16-27-11-8-19-4-2-3-5-20(19)15-27/h2-7,14,22-23,28-29H,8-13,15-18H2,1H3
• InChIKey: SQLSIJREKNTBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[4-methoxy-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5942013
• LogD (pH = 7.4): 0.8074115
• Log P: 2.070031
• 摩尔折射率: 123.1552 cm^3
• 极化性: 47.964153 Å^3
• 极化表面积: 65.4 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: 2
• Log P: 2.43
• LOG S: -2.09
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7