2-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]pyrazine

• ChemBase编号: 662022
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(CC(C(=O)c2c(cc(cc2)OC)C)CCC1)c1nccnc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C18H21N3O2/c1-13-10-15(23-2)5-6-16(13)18(22)14-4-3-9-21(12-14)17-11-19-7-8-20-17/h5-8,10-11,14H,3-4,9,12H2,1-2H3
• InChIKey: AQCKLIDSQIGAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]pyrazine
• IUPAC传统名: 2-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]pyrazine
• 别名: (4-methoxy-2-methylphenyl)(1-pyrazin-2-ylpiperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 16.550646
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5793285
• LogD (pH = 7.4): 2.5794086
• Log P: 2.5794096
• 摩尔折射率: 90.0357 cm^3
• 极化性: 33.922985 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.8
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4