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

• ChemBase编号: 492620
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C24H30N4O4/c1-32-20-7-3-2-6-18(20)17-28-15-12-26-23(30)19(28)16-22(29)27-13-9-24(31,10-14-27)21-8-4-5-11-25-21/h2-8,11,19,31H,9-10,12-17H2,1H3,(H,26,30)
• InChIKey: IJIKANYLJWQKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-[(2-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-[(2-methoxyphenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-hydroxy-4-(2-pyridinyl)-1-piperidinyl]-2-oxoethyl}-4-(2-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.238847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.50295746
• LogD (pH = 7.4): 0.16319577
• Log P: 0.1820043
• 摩尔折射率: 119.7409 cm^3
• 极化性: 46.751736 Å^3
• 极化表面积: 95.0 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -1.94
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5