2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 616196
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2onc(c2)C)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)Cc1onc(c1)C
• InChI: InChI=1S/C20H23N5O2/c1-15-11-18(27-23-15)12-19(26)24-8-4-17(5-9-24)20-22-7-10-25(20)14-16-3-2-6-21-13-16/h2-3,6-7,10-11,13,17H,4-5,8-9,12,14H2,1H3
• InChIKey: LZSXWAURACVGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(3-methyl-5-isoxazolyl)acetyl]-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): -0.15667467
• LogD (pH = 7.4): 0.64126086
• Log P: 0.6720939
• 摩尔折射率: 101.4363 cm^3
• 极化性: 38.32279 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: 0.19
• LOG S: -2.04
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5