2-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzonitrile

• ChemBase编号: 716347
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2cnc(c3c(C#N)cccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: N#Cc1ccccc1c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H25N3O2/c1-16(2)12-22(27)19-7-5-11-26(15-19)23(28)18-9-10-21(25-14-18)20-8-4-3-6-17(20)13-24/h3-4,6,8-10,14,16,19H,5,7,11-12,15H2,1-2H3
• InChIKey: YSSLLAVNSCBWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzonitrile
• IUPAC传统名: 2-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzonitrile
• 别名: 2-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)benzonitrile

理论计算性质

JChem

• Acid pKa: 19.924795
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9334846
• LogD (pH = 7.4): 3.9335046
• Log P: 3.9335048
• 摩尔折射率: 108.8142 cm^3
• 极化性: 42.81829 Å^3
• 极化表面积: 74.06 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: 1.89
• LOG S: -3.82
• 极化表面积: 74.06 Å^2
• 可自由旋转的化学键: 5