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

• ChemBase编号: 646335
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(C(CCC1)(C)C)Cc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCCC1(C)C
• InChI: InChI=1S/C22H36N2O4/c1-22(2)9-4-10-24(22)14-17-5-6-20(21(13-17)27-3)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: RSCMYVZQMABVMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4473553
• LogD (pH = 7.4): -1.1115041
• Log P: 1.4086183
• 摩尔折射率: 111.831 cm^3
• 极化性: 43.977215 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: 2.07
• LOG S: -2.82
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8