1-{1-[(2-hydroxy-3-methylphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 502306
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c(c(ccc2)C)O)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1cccc(c1O)C
• InChI: InChI=1S/C17H24N2O2/c1-13-4-2-5-14(17(13)21)12-18-10-7-15(8-11-18)19-9-3-6-16(19)20/h2,4-5,15,21H,3,6-12H2,1H3
• InChIKey: TXGXZANPVLYEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-hydroxy-3-methylphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2-hydroxy-3-methylphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-[1-(2-hydroxy-3-methylbenzyl)piperidin-4-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 8.557655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6280048
• LogD (pH = 7.4): -0.086720966
• Log P: 0.8951142
• 摩尔折射率: 84.2404 cm^3
• 极化性: 32.386127 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3