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

• ChemBase编号: 400181
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2nonc2C)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Cc1nonc1C
• InChI: InChI=1S/C17H23N5O2/c1-12-15(20-24-19-12)10-16(23)21-7-4-14(5-8-21)17-18-6-9-22(17)11-13-2-3-13/h6,9,13-14H,2-5,7-8,10-11H2,1H3
• InChIKey: NPYGQRCFTMIFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.044332467
• LogD (pH = 7.4): 0.6055021
• Log P: 0.63601965
• 摩尔折射率: 89.6017 cm^3
• 极化性: 33.59022 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: 0.47
• LOG S: -2.0
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5