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

• ChemBase编号: 639490
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(cc(no1)C1CC1)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: O=C(c1onc(c1)C1CC1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-21(19-12-18(24-28-19)16-3-4-16)25-9-5-17(6-10-25)20-23-8-11-26(20)14-15-2-1-7-22-13-15/h1-2,7-8,11-13,16-17H,3-6,9-10,14H2
• InChIKey: CHEOEXIOVXYIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(3-cyclopropylisoxazol-5-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): 0.6429605
• LogD (pH = 7.4): 1.4408917
• Log P: 1.4717247
• 摩尔折射率: 104.7841 cm^3
• 极化性: 39.236847 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: -0.42
• LOG S: -1.6
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5