1-(1-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 664884
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(c(CN2CCC(N3CCC(CC3)O)CC2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cccc1CN1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C22H31N3O2/c1-27-22-6-4-19(5-7-22)25-12-2-3-20(25)17-23-13-8-18(9-14-23)24-15-10-21(26)11-16-24/h2-7,12,18,21,26H,8-11,13-17H2,1H3
• InChIKey: QXLYEIJYXMNMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{[1-(4-methoxyphenyl)pyrrol-2-yl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7431886
• LogD (pH = 7.4): -0.5021016
• Log P: 1.9833568
• 摩尔折射率: 119.8692 cm^3
• 极化性: 43.313885 Å^3
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.83
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 5