3-(1-methyl-1H-imidazole-2-carbonyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidine

• ChemBase编号: 768972
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H23N5O/c1-14-21-16(17-7-3-4-10-24(14)17)13-23-9-5-6-15(12-23)18(25)19-20-8-11-22(19)2/h3-4,7-8,10-11,15H,5-6,9,12-13H2,1-2H3
• InChIKey: CNEKEKHHBFATLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidine
• IUPAC传统名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.793541
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68469185
• LogD (pH = 7.4): 0.49911866
• Log P: 1.0233471
• 摩尔折射率: 98.1716 cm^3
• 极化性: 37.639046 Å^3
• 极化表面积: 55.43 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.44
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4