2-methyl-1-{3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 649703
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(C2CN(C(=O)C(CC)C)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H27N3O/c1-3-16(2)23(27)26-13-7-10-18(15-26)22-21(14-24-25-22)20-12-6-9-17-8-4-5-11-19(17)20/h4-6,8-9,11-12,14,16,18H,3,7,10,13,15H2,1-2H3,(H,24,25)
• InChIKey: SEEAGKFBAOHZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-methyl-1-{3-[4-(naphthalen-1-yl)-2H-pyrazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: 1-(2-methylbutanoyl)-3-[4-(1-naphthyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 13.821045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2007694
• LogD (pH = 7.4): 4.200833
• Log P: 4.200834
• 摩尔折射率: 109.9768 cm^3
• 极化性: 44.59788 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.53
• LOG S: -5.39
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3