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

• ChemBase编号: 642356
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc(c(cc2)O)CC=C)CC1
• Canonical SMILES: C=CCc1cc(ccc1O)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C19H26N2O2/c1-2-4-16-13-15(6-7-18(16)22)14-20-11-8-17(9-12-20)21-10-3-5-19(21)23/h2,6-7,13,17,22H,1,3-5,8-12,14H2
• InChIKey: CZMBSCTYOHXSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-[1-(3-allyl-4-hydroxybenzyl)piperidin-4-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.324895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4414505
• LogD (pH = 7.4): 1.326732
• Log P: 1.9462981
• 摩尔折射率: 93.4865 cm^3
• 极化性: 35.905174 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5