5-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-phenylpiperidin-2-one

• ChemBase编号: 730401
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1cn(nc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1cnn(c1)C)(C)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-17(15-6-4-3-5-7-15)9-8-16(21)20(13-17)12-14-10-18-19(2)11-14/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: HJCAEQQCOMSCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1176658
• LogD (pH = 7.4): 2.1177452
• Log P: 2.1177464
• 摩尔折射率: 94.2363 cm^3
• 极化性: 31.856867 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3