5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-2-one

• ChemBase编号: 401861
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1cnc(cn1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O3/c1-14-9-22-16(10-21-14)11-23-12-20(2,6-5-19(23)24)8-15-3-4-17-18(7-15)26-13-25-17/h3-4,7,9-10H,5-6,8,11-13H2,1-2H3
• InChIKey: PXDJRWKWLQIBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5351703
• LogD (pH = 7.4): 1.5351853
• Log P: 1.5351856
• 摩尔折射率: 95.4563 cm^3
• 极化性: 37.575516 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.53
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4