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

• ChemBase编号: 537401
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C21H31N3O4/c1-27-15-16-7-10-23(11-8-16)20(25)13-18-21(26)22-9-12-24(18)14-17-5-3-4-6-19(17)28-2/h3-6,16,18H,7-15H2,1-2H3,(H,22,26)
• InChIKey: BCRYMDMTPONJDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.070524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1749228
• LogD (pH = 7.4): 0.45104522
• Log P: 0.46931183
• 摩尔折射率: 107.3368 cm^3
• 极化性: 41.817062 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: 1.19
• LOG S: -0.87
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5