4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 732479
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C18H24N4O2/c1-12-16(13(2)24-20-12)18(23)21-8-5-15(6-9-21)17-19-7-10-22(17)11-14-3-4-14/h7,10,14-15H,3-6,8-9,11H2,1-2H3
• InChIKey: AOBBPVYIEHXWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56490403
• LogD (pH = 7.4): 1.2147478
• Log P: 1.2452654
• 摩尔折射率: 92.1434 cm^3
• 极化性: 34.151608 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.13
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4