1-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 706257
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc(c(cc2)OCC)CO)CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C19H28N2O3/c1-2-24-18-6-5-15(12-16(18)14-22)13-20-10-7-17(8-11-20)21-9-3-4-19(21)23/h5-6,12,17,22H,2-4,7-11,13-14H2,1H3
• InChIKey: PMTXHOKTUOXGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-{1-[4-ethoxy-3-(hydroxymethyl)benzyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6468261
• LogD (pH = 7.4): 0.11809348
• Log P: 0.82713294
• 摩尔折射率: 95.246 cm^3
• 极化性: 36.831406 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 0.89
• LOG S: -2.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6