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

• ChemBase编号: 765281
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-2-17-12-18(27-23-17)20(26)24-9-5-16(6-10-24)19-22-8-11-25(19)14-15-4-3-7-21-13-15/h3-4,7-8,11-13,16H,2,5-6,9-10,14H2,1H3
• InChIKey: BBUALIWJLGUPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(3-ethyl-5-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): 0.5636998
• LogD (pH = 7.4): 1.3616314
• Log P: 1.3924644
• 摩尔折射率: 102.0118 cm^3
• 极化性: 38.121834 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: -0.48
• LOG S: -1.46
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5