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

• ChemBase编号: 595946
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H21N5O/c25-19(17-7-3-9-21-17)24-11-4-5-15(13-24)18-22-10-12-23(18)14-16-6-1-2-8-20-16/h1-3,6-10,12,15,21H,4-5,11,13-14H2
• InChIKey: BSDUKKIIVHDWMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7731199
• LogD (pH = 7.4): 1.4859394
• Log P: 1.5132765
• 摩尔折射率: 95.434 cm^3
• 极化性: 36.217503 Å^3
• 极化表面积: 66.81 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: -0.93
• LOG S: -0.86
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4