4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 413496
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C22H33N3O4/c1-15-16(2)20(29-4)6-5-17(15)14-25-12-9-23-22(27)19(25)13-21(26)24-10-7-18(28-3)8-11-24/h5-6,18-19H,7-14H2,1-4H3,(H,23,27)
• InChIKey: LYBVMDRVGZKGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(4-methoxy-2,3-dimethylbenzyl)-3-[2-(4-methoxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.996687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04657629
• LogD (pH = 7.4): 0.97863925
• Log P: 1.0355538
• 摩尔折射率: 112.6012 cm^3
• 极化性: 43.503963 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: 1.47
• LOG S: -0.91
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4