1-(2-methoxy-6-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 456645
• 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)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1cccc(c1OCC(CN1CCOCC1)O)OC
• InChI: InChI=1S/C22H36N2O5/c1-26-16-18-6-8-23(9-7-18)14-19-4-3-5-21(27-2)22(19)29-17-20(25)15-24-10-12-28-13-11-24/h3-5,18,20,25H,6-17H2,1-2H3
• InChIKey: VGPRNHXVXZDKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-6-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-6-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-6-{[4-(methoxymethyl)-1-piperidinyl]methyl}phenoxy)-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: 1
• LogD (pH = 5.5): -2.4888039
• LogD (pH = 7.4): 0.27563587
• Log P: 1.190896
• 摩尔折射率: 113.8767 cm^3
• 极化性: 44.74933 Å^3
• 极化表面积: 63.63 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: 1
• Log P: 1.2
• LOG S: -0.47
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 8