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

• ChemBase编号: 542029
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)Cc2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)Cc1onc(c1)C
• InChI: InChI=1S/C20H23N5O2/c1-15-10-18(27-23-15)11-19(26)24-8-3-5-17(14-24)20-22-7-9-25(20)13-16-4-2-6-21-12-16/h2,4,6-7,9-10,12,17H,3,5,8,11,13-14H2,1H3
• InChIKey: VRMWNKNNGIMJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{3-[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-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(3-methyl-5-isoxazolyl)acetyl]-3-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): 0.013174692
• LogD (pH = 7.4): 0.79877096
• Log P: 0.82800144
• 摩尔折射率: 101.2823 cm^3
• 极化性: 38.322697 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: 0.24
• LOG S: -2.08
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5