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

• ChemBase编号: 501643
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(n(nc(c1)C)C)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1cc(nn1C)C)(C)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-14-11-16(20(3)19-14)12-21-13-18(2,10-9-17(21)22)15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: OJINQPORZOAJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-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): 2.1682713
• LogD (pH = 7.4): 2.169107
• Log P: 2.1691175
• 摩尔折射率: 98.7053 cm^3
• 极化性: 33.619625 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: 2.38
• LOG S: -4.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3