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

• ChemBase编号: 844643
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(onc1C)c1cnc(N2CC(c3n(CC4CC4)ccn3)CCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24N6O/c1-14-23-20(27-24-14)16-6-7-18(22-11-16)25-9-2-3-17(13-25)19-21-8-10-26(19)12-15-4-5-15/h6-8,10-11,15,17H,2-5,9,12-13H2,1H3
• InChIKey: MIEDGEMAFULXEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2760804
• LogD (pH = 7.4): 3.2418482
• Log P: 3.3570995
• 摩尔折射率: 114.8617 cm^3
• 极化性: 39.090343 Å^3
• 极化表面积: 72.87 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: 2.38
• LOG S: -3.89
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5