4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 360959
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C22H33N3O4/c1-16-12-18(4-5-20(16)29-3)14-25-11-8-23-22(27)19(25)13-21(26)24-9-6-17(7-10-24)15-28-2/h4-5,12,17,19H,6-11,13-15H2,1-3H3,(H,23,27)
• InChIKey: OQHOSWDOMFKOPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0135145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12392315
• LogD (pH = 7.4): 0.9499002
• Log P: 0.9827332
• 摩尔折射率: 112.378 cm^3
• 极化性: 43.579727 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.67
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5