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

• ChemBase编号: 516456
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C22H29N3O5/c1-4-18(26)15-6-5-11-25(14-15)22(27)10-9-20-23-24-21(30-20)13-16-12-17(28-2)7-8-19(16)29-3/h7-8,12,15H,4-6,9-11,13-14H2,1-3H3
• InChIKey: SPGZFNMHKZQNLA-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-(3-propanoylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(3-propanoylpiperidin-1-yl)propan-1-one
• 别名: 1-(1-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.633213
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4442639
• LogD (pH = 7.4): 1.444264
• Log P: 1.444264
• 摩尔折射率: 112.4281 cm^3
• 极化性: 42.689068 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6