3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 681343
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C20H29N3O4/c1-14-11-15(3-4-18(14)27-2)13-23-10-7-21-20(26)17(23)12-19(25)22-8-5-16(24)6-9-22/h3-4,11,16-17,24H,5-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: OTDFLAXKYCVRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-4-(4-methoxy-3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.980989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9798041
• LogD (pH = 7.4): -0.1538273
• Log P: -0.12099403
• 摩尔折射率: 102.8088 cm^3
• 极化性: 39.833813 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.09
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4