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

• ChemBase编号: 572021
• 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(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c1-15(2)19-13-18(24-28-19)21(27)25-10-6-16(7-11-25)20-23-9-12-26(20)14-17-5-3-4-8-22-17/h3-5,8-9,12-13,15-16H,6-7,10-11,14H2,1-2H3
• InChIKey: IFRVJGDZBHBORF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-({2-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-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): 1.4407825
• LogD (pH = 7.4): 2.1660347
• Log P: 2.194936
• 摩尔折射率: 106.167 cm^3
• 极化性: 39.961113 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