1-(5-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 697430
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(cn(c(c1)CN1CCC(c2cnccc2)(CC1)O)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1CCC(CC1)(O)c1cccnc1)C(=O)C
• InChI: InChI=1S/C18H23N3O2/c1-14(22)15-10-17(20(2)12-15)13-21-8-5-18(23,6-9-21)16-4-3-7-19-11-16/h3-4,7,10-12,23H,5-6,8-9,13H2,1-2H3
• InChIKey: JRUGVSYRYYTYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-{5-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 13.783867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0867952
• LogD (pH = 7.4): 0.298964
• Log P: 0.4444804
• 摩尔折射率: 90.6061 cm^3
• 极化性: 34.688103 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: 0.22
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4