3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[4-(piperidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 534647
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)N1CCC(CC1)N1CCCCC1)OC
• InChI: InChI=1S/C24H34N4O4/c1-30-20-6-7-21(31-2)18(16-20)17-23-26-25-22(32-23)8-9-24(29)28-14-10-19(11-15-28)27-12-4-3-5-13-27/h6-7,16,19H,3-5,8-15,17H2,1-2H3
• InChIKey: FLSNNLCXPMFZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[4-(piperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[4-(piperidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1'-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3464057
• LogD (pH = 7.4): -1.1425443
• Log P: 1.0622568
• 摩尔折射率: 123.6153 cm^3
• 极化性: 47.063885 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.07
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6