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

• ChemBase编号: 715134
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCN(CC1)CC=C)O
• Canonical SMILES: C=CCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H31N3O3/c1-3-9-22-11-13-23(14-12-22)17-21(26)8-5-10-24(20(21)25)16-18-6-4-7-19(15-18)27-2/h3-4,6-7,15,26H,1,5,8-14,16-17H2,2H3
• InChIKey: ALPNBGMENZKGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 3-[(4-allylpiperazin-1-yl)methyl]-3-hydroxy-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4174461
• LogD (pH = 7.4): 0.33441675
• Log P: 1.4573432
• 摩尔折射率: 107.5202 cm^3
• 极化性: 41.80613 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.85
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7