4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 644370
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: c1(CN2C(C=CC2)CCCC)c(c(ncc1CO)C)O
• Canonical SMILES: CCCCC1C=CCN1Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C16H24N2O2/c1-3-4-6-14-7-5-8-18(14)10-15-13(11-19)9-17-12(2)16(15)20/h5,7,9,14,19-20H,3-4,6,8,10-11H2,1-2H3
• InChIKey: BGGJJNMSIZAAPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-[(2-butyl-2,5-dihydropyrrol-1-yl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.212784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1383591
• LogD (pH = 7.4): 0.52118474
• Log P: 1.05509
• 摩尔折射率: 82.3265 cm^3
• 极化性: 31.381832 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -1.92
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6