3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine

• ChemBase编号: 532373
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-16(20-12-24-13)18(23)22-8-3-6-15(11-22)17-19-7-9-21(17)10-14-4-2-5-14/h7,9,12,14-15H,2-6,8,10-11H2,1H3
• InChIKey: GFNTWGPAEIMZAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0109305
• LogD (pH = 7.4): 1.6487843
• Log P: 1.6775676
• 摩尔折射率: 90.8943 cm^3
• 极化性: 34.229572 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: 0.45
• LOG S: -1.98
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4