1-(3-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol

• ChemBase编号: 624288
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(Cc2c(OCC(CN3CCC(CC3)O)O)ccc(c2)OC)C(CCC1)(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC1(C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H36N2O4/c1-22(2)9-4-10-24(22)14-17-13-20(27-3)5-6-21(17)28-16-19(26)15-23-11-7-18(25)8-12-23/h5-6,13,18-19,25-26H,4,7-12,14-16H2,1-3H3
• InChIKey: FWOQTRAAWDIXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol
• IUPAC传统名: 1-(3-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol
• 别名: 1-(3-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.045882
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.334744
• LogD (pH = 7.4): -0.8703007
• Log P: 1.4086183
• 摩尔折射率: 111.831 cm^3
• 极化性: 43.975002 Å^3
• 极化表面积: 65.4 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: 2
• Log P: 2.22
• LOG S: -2.95
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8