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

• ChemBase编号: 545195
• 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)c2[nH]ccc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H21N5O/c25-19(17-2-1-7-21-17)23-11-5-16(6-12-23)18-22-10-13-24(18)14-15-3-8-20-9-4-15/h1-4,7-10,13,16,21H,5-6,11-12,14H2
• InChIKey: HEBWJCAHOXSJHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.97
• LOG S: -0.83
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.34621853
• LogD (pH = 7.4): 1.2426097
• Log P: 1.2758971
• 摩尔折射率: 96.1102 cm^3
• 极化性: 36.215103 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
• Acid pKa: 13.760786
• 质子受体: 3
• 质子供体: 1