4-[(3,5-dimethoxyphenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 764520
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N2CCCCC2)cc(c1)OC
• InChI: InChI=1S/C20H29N3O4/c1-26-16-10-15(11-17(12-16)27-2)14-23-9-6-21-20(25)18(23)13-19(24)22-7-4-3-5-8-22/h10-12,18H,3-9,13-14H2,1-2H3,(H,21,25)
• InChIKey: GRJHMLASDFXBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(3,5-dimethoxybenzyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.9980135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.233057
• LogD (pH = 7.4): 0.728265
• Log P: 0.74021983
• 摩尔折射率: 102.6485 cm^3
• 极化性: 39.963352 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -0.87
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4