1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 743033
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(nn(c1)CC)C)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: CCn1nc(c(c1)CN1CC(C)(CCC1=O)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O/c1-4-22-13-16(15(2)20-22)12-21-14-19(3,11-10-18(21)23)17-8-6-5-7-9-17/h5-9,13H,4,10-12,14H2,1-3H3
• InChIKey: NXPORVPIHPHWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-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): 2.6052663
• LogD (pH = 7.4): 2.605916
• Log P: 2.6059244
• 摩尔折射率: 103.5764 cm^3
• 极化性: 35.46211 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: 2.91
• LOG S: -4.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4