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

• ChemBase编号: 795553
• 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)OC)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-17-7-6-15(12-18(17)27-2)14-23-11-8-21-20(25)16(23)13-19(24)22-9-4-3-5-10-22/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: FJCUHAMWAJLYQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.881795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22184089
• LogD (pH = 7.4): 0.7278162
• Log P: 0.74021983
• 摩尔折射率: 102.6485 cm^3
• 极化性: 39.964806 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: 1.82
• LOG S: -0.79
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4