1-(diethylamino)-3-{5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase编号: 820496
• 分子式: C22H38N2O3
• 平均质量: 378.54872
• 单一同位素质量: 378.28824309
• SMILES: N1(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CCC(CC1)(C)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCC(CC1)(C)C)O)CC
• InChI: InChI=1S/C22H38N2O3/c1-6-23(7-2)16-19(25)17-27-21-14-18(8-9-20(21)26-5)15-24-12-10-22(3,4)11-13-24/h8-9,14,19,25H,6-7,10-13,15-17H2,1-5H3
• InChIKey: OQWKAJTZXDWUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-{5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-{5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-(diethylamino)-3-{5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.0790825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2308943
• LogD (pH = 7.4): -0.084426716
• Log P: 3.1386578
• 摩尔折射率: 112.1716 cm^3
• 极化性: 44.092834 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.29
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10