3-({2-[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 699106
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2ON=C(C2)C)CC1)Cc1cnccc1
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-14-11-17(26-22-14)19(25)23-8-4-16(5-9-23)18-21-7-10-24(18)13-15-3-2-6-20-12-15/h2-3,6-7,10,12,16-17H,4-5,8-9,11,13H2,1H3
• InChIKey: FDGRKYNKXMTBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(3-methyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 15.400524
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06694922
• LogD (pH = 7.4): 0.7362838
• Log P: 0.76718485
• 摩尔折射率: 96.6287 cm^3
• 极化性: 37.200466 Å^3
• 极化表面积: 72.61 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.15
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 4