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

• ChemBase编号: 426712
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c1-15(2)18-12-19(28-24-18)21(27)26-10-5-6-16(13-26)20-23-9-11-25(20)14-17-7-3-4-8-22-17/h3-4,7-9,11-12,15-16H,5-6,10,13-14H2,1-2H3
• InChIKey: YSTCDCOTIPKLKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.432673
• LogD (pH = 7.4): 2.145493
• Log P: 2.17283
• 摩尔折射率: 105.9101 cm^3
• 极化性: 39.95866 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -1.9
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5