1-(4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 818126
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(Cc2cc(c(OCC(CN3CCCC3)O)cc2)OC)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCCC1)O
• InChI: InChI=1S/C21H34N2O4/c1-26-21-12-18(13-23-10-6-17(15-24)7-11-23)4-5-20(21)27-16-19(25)14-22-8-2-3-9-22/h4-5,12,17,19,24-25H,2-3,6-11,13-16H2,1H3
• InChIKey: UGOCPPXWPHBKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.06154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.543186
• LogD (pH = 7.4): -1.1100082
• Log P: 1.1720674
• 摩尔折射率: 107.592 cm^3
• 极化性: 42.136314 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.41
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9