2-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 522917
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(C(=O)c3ncccc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C23H24N4O2/c1-16-14-17(2)27(25-16)20-10-8-18(9-11-20)23(29)26-13-5-6-19(15-26)22(28)21-7-3-4-12-24-21/h3-4,7-12,14,19H,5-6,13,15H2,1-2H3
• InChIKey: ROEGTVSNFCFBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.2789135
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8375096
• LogD (pH = 7.4): 2.839399
• Log P: 2.8394232
• 摩尔折射率: 112.5488 cm^3
• 极化性: 42.835453 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.07
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4