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

• ChemBase编号: 497756
• 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)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-15(2)19-12-18(24-28-19)21(27)25-9-5-17(6-10-25)20-23-8-11-26(20)14-16-4-3-7-22-13-16/h3-4,7-8,11-13,15,17H,5-6,9-10,14H2,1-2H3
• InChIKey: YRQJGGKXWJODAS-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-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 3-({2-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidin-4-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): 1.2847004
• LogD (pH = 7.4): 2.082631
• Log P: 2.113464
• 摩尔折射率: 106.6892 cm^3
• 极化性: 39.96025 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: 0.06
• LOG S: -2.03
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5