5-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-phenylpiperidin-2-one

• ChemBase编号: 423107
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1cnc(cn1)C)(C)c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-14-10-20-16(11-19-14)12-21-13-18(2,9-8-17(21)22)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: QQXRFAKJLJAXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4673682
• LogD (pH = 7.4): 1.4673833
• Log P: 1.4673834
• 摩尔折射率: 85.0884 cm^3
• 极化性: 33.26235 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3