1-(4-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 530972
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CC(CC=C)(CO)CCC3)cc2)CCN1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C20H27N3O3/c1-2-8-20(15-24)9-3-11-22(14-20)18(25)13-16-4-6-17(7-5-16)23-12-10-21-19(23)26/h2,4-7,24H,1,3,8-15H2,(H,21,26)
• InChIKey: AJSIEYBIEYEOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.947154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9695035
• LogD (pH = 7.4): 0.96950364
• Log P: 0.96950364
• 摩尔折射率: 100.597 cm^3
• 极化性: 38.57312 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.43
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6