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

• ChemBase编号: 379445
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H25N5O/c25-19(23-12-6-15(7-13-23)18-21-9-10-22-18)16-4-3-11-24(14-16)17-5-1-2-8-20-17/h1-2,5,8-10,15-16H,3-4,6-7,11-14H2,(H,21,22)
• InChIKey: WQLBFAGDYVLYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04617785
• LogD (pH = 7.4): 1.512869
• Log P: 1.6017992
• 摩尔折射率: 97.6784 cm^3
• 极化性: 36.98719 Å^3
• 极化表面积: 65.12 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: 0.78
• LOG S: -2.34
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3