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

• ChemBase编号: 777766
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c[nH]cc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(c1c[nH]cc1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H21N5O/c25-19(16-4-8-20-13-16)23-10-5-15(6-11-23)18-22-9-12-24(18)14-17-3-1-2-7-21-17/h1-4,7-9,12-13,15,20H,5-6,10-11,14H2
• InChIKey: OQVNPESGNPWOMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6832143
• LogD (pH = 7.4): 1.4084666
• Log P: 1.4373679
• 摩尔折射率: 95.7105 cm^3
• 极化性: 36.217033 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: -0.61
• LOG S: -1.14
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4