1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[6-(piperidin-4-yl)pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 696893
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1(c2cc(ncn2)C2CCNCC2)CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)c1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C21H25N5O3/c27-21-12-25(20-10-17(23-13-24-20)16-3-5-22-6-4-16)7-8-26(21)11-15-1-2-18-19(9-15)29-14-28-18/h1-2,9-10,13,16,22H,3-8,11-12,14H2
• InChIKey: NZNPAWCITKQNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[6-(piperidin-4-yl)pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[6-(piperidin-4-yl)pyrimidin-4-yl]piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-4-ylpyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.46431
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9423841
• LogD (pH = 7.4): -1.1882704
• Log P: 1.2817594
• 摩尔折射率: 108.5982 cm^3
• 极化性: 41.36585 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.51
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4