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

• ChemBase编号: 709369
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CCC(CC1)(C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN1CCC(CC1)(C)C
• InChI: InChI=1S/C22H36N2O4/c1-22(2)6-8-23(9-7-22)15-18-4-5-20(21(14-18)26-3)28-17-19(25)16-24-10-12-27-13-11-24/h4-5,14,19,25H,6-13,15-17H2,1-3H3
• InChIKey: MEIXDVXUJLUUMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9136165
• LogD (pH = 7.4): 0.7819595
• Log P: 2.2065415
• 摩尔折射率: 111.7489 cm^3
• 极化性: 44.04978 Å^3
• 极化表面积: 54.4 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: 1
• Log P: 2.83
• LOG S: -3.47
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8