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

• ChemBase编号: 791667
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-15(2)19-11-18(24-28-19)21(27)26-9-4-6-17(14-26)20-23-8-10-25(20)13-16-5-3-7-22-12-16/h3,5,7-8,10-12,15,17H,4,6,9,13-14H2,1-2H3
• InChIKey: HMPJCCGSBZBUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 3-({2-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(5-isopropylisoxazol-3-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): 1.4545519
• LogD (pH = 7.4): 2.2401414
• Log P: 2.2693715
• 摩尔折射率: 106.5352 cm^3
• 极化性: 39.960163 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: 0.11
• LOG S: -2.07
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5