1-[3-(2-methylphenyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 317637
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H25N3O/c1-15-6-2-3-9-18(15)17-8-5-11-22(14-17)19(23)10-4-7-16-12-20-21-13-16/h2-3,6,9,12-13,17H,4-5,7-8,10-11,14H2,1H3,(H,20,21)
• InChIKey: NKPVRXGTURCRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(2-methylphenyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-(2-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3071454
• LogD (pH = 7.4): 3.3072875
• Log P: 3.3072894
• 摩尔折射率: 93.6204 cm^3
• 极化性: 35.54958 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.47
• LOG S: -4.44
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5