2-(3-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}piperidin-1-yl)pyridine

• ChemBase编号: 767596
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2CN(c3ncccc3)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C26H31N5O/c1-19-7-2-3-9-22(19)23-17-28-29-25(23)20-11-15-30(16-12-20)26(32)21-8-6-14-31(18-21)24-10-4-5-13-27-24/h2-5,7,9-10,13,17,20-21H,6,8,11-12,14-16,18H2,1H3,(H,28,29)
• InChIKey: RHBHRLKQAYGWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}piperidin-1-yl)pyridine
• IUPAC传统名: 2-(3-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}piperidin-1-yl)pyridine
• 别名: 2-[3-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)-1-piperidinyl]pyridine

理论计算性质

JChem

• Acid pKa: 14.351174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.025782
• LogD (pH = 7.4): 3.8618853
• Log P: 3.9055698
• 摩尔折射率: 129.0916 cm^3
• 极化性: 49.713493 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.93
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4