5-methyl-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-phenylpiperidin-2-one

• ChemBase编号: 340848
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCn1nc(cc1)C
• Canonical SMILES: O=C1CCC(CN1CCn1ccc(n1)C)(C)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-15-9-11-21(19-15)13-12-20-14-18(2,10-8-17(20)22)16-6-4-3-5-7-16/h3-7,9,11H,8,10,12-14H2,1-2H3
• InChIKey: CCIPCVCMOLMIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[2-(3-methylpyrazol-1-yl)ethyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-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): 2.3253083
• LogD (pH = 7.4): 2.326351
• Log P: 2.3263643
• 摩尔折射率: 98.3042 cm^3
• 极化性: 33.703693 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4