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

• ChemBase编号: 614127
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H21N5O/c25-19(17-4-1-7-21-17)24-11-2-3-16(14-24)18-22-10-12-23(18)13-15-5-8-20-9-6-15/h1,4-10,12,16,21H,2-3,11,13-14H2
• InChIKey: JIIASPKUNAQWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(1H-pyrrol-2-ylcarbonyl)-3-piperidinyl]-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): 0.5161475
• LogD (pH = 7.4): 1.4001236
• Log P: 1.4318045
• 摩尔折射率: 95.9562 cm^3
• 极化性: 36.215008 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