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

• ChemBase编号: 703473
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-16-13-20-22(14-16)12-6-11-21-15-19(2,10-9-18(21)23)17-7-4-3-5-8-17/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3
• InChIKey: IIJJIVSSJVQLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-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): 2.768251
• LogD (pH = 7.4): 2.7683735
• Log P: 2.7683752
• 摩尔折射率: 103.6193 cm^3
• 极化性: 35.54996 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5