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

• ChemBase编号: 839208
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN1CCC(CC1)CC
• Canonical SMILES: CCC1CCN(CC1)Cc1cccc(c1OCC(CN1CCOCC1)O)OC
• InChI: InChI=1S/C22H36N2O4/c1-3-18-7-9-23(10-8-18)15-19-5-4-6-21(26-2)22(19)28-17-20(25)16-24-11-13-27-14-12-24/h4-6,18,20,25H,3,7-17H2,1-2H3
• InChIKey: QCEZTRZBUFREPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethylpiperidin-1-yl)methyl]-6-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(4-ethylpiperidin-1-yl)methyl]-6-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-{2-[(4-ethylpiperidin-1-yl)methyl]-6-methoxyphenoxy}-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.0786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.487283
• LogD (pH = 7.4): 1.2674391
• Log P: 2.351063
• 摩尔折射率: 111.8748 cm^3
• 极化性: 44.05002 Å^3
• 极化表面积: 54.4 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: 1
• Log P: 2.82
• LOG S: -3.46
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9