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

• ChemBase编号: 860946
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CCC1)(C)C)Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C21H34N2O3/c1-21(2)9-4-10-23(21)14-17-5-3-6-20(13-17)26-16-19(25)15-22-11-7-18(24)8-12-22/h3,5-6,13,18-19,24-25H,4,7-12,14-16H2,1-2H3
• InChIKey: UUVPZPUJFPZSHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5244255
• LogD (pH = 7.4): -1.47238
• Log P: 1.5662897
• 摩尔折射率: 105.3678 cm^3
• 极化性: 41.459606 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.76
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7