1-(2-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 400096
• 分子式: C22H36N2O5
• 平均质量: 408.53164
• 单一同位素质量: 408.26242226
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)Cc1cccc(c1OCC(CN1CCOCC1)O)OC
• InChI: InChI=1S/C22H36N2O5/c1-27-21-4-2-3-19(15-23-8-5-18(6-9-23)7-12-25)22(21)29-17-20(26)16-24-10-13-28-14-11-24/h2-4,18,20,25-26H,5-17H2,1H3
• InChIKey: SGUPQHRCOCGMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[4-(2-hydroxyethyl)-1-piperidinyl]methyl}-6-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0786
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7978444
• LogD (pH = 7.4): -0.033787113
• Log P: 0.9143845
• 摩尔折射率: 113.8035 cm^3
• 极化性: 44.67752 Å^3
• 极化表面积: 74.63 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: 7
• 质子供体: 2
• Log P: 1.15
• LOG S: -0.78
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 9