3,5-dichloro-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 644414
• 分子式: C14H16Cl2N4
• 平均质量: 311.20964
• 单一同位素质量: 310.07520189
• SMILES: c1(CN2CCC(c3n[nH]cc3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCC(CC1)c1n[nH]cc1)Cl
• InChI: InChI=1S/C14H16Cl2N4/c15-12-7-17-8-13(16)11(12)9-20-5-2-10(3-6-20)14-1-4-18-19-14/h1,4,7-8,10H,2-3,5-6,9H2,(H,18,19)
• InChIKey: SSPRMCYLBMDAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3,5-dichloro-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine
• 别名: 3,5-dichloro-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridine

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1987815
• LogD (pH = 7.4): 2.4916286
• Log P: 2.6103158
• 摩尔折射率: 82.1285 cm^3
• 极化性: 31.399168 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.29
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3