1-[3-(pyridine-3-carbonyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 735221
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2cnccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-18(15(2)23(3)22-14)8-9-19(25)24-11-5-7-17(13-24)20(26)16-6-4-10-21-12-16/h4,6,10,12,17H,5,7-9,11,13H2,1-3H3
• InChIKey: HBJYKRGXAWYSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridine-3-carbonyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(pyridine-3-carbonyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3-pyridinyl{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.848372
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2102968
• LogD (pH = 7.4): 1.2202209
• Log P: 1.2203486
• 摩尔折射率: 112.1149 cm^3
• 极化性: 38.22847 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.11
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5