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

• ChemBase编号: 675379
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-31-23-13-11-20(15-24(23)32-2)16-25-27-26(33-28-25)18-29-14-6-9-21(17-29)22(30)12-10-19-7-4-3-5-8-19/h3-5,7-8,11,13,15,21H,6,9-10,12,14,16-18H2,1-2H3
• InChIKey: MGRPGSBREQWWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-(1-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-3-phenyl-1-propanone

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.96
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.6147091
• LogD (pH = 7.4): 4.6190176
• Log P: 4.6727104
• 摩尔折射率: 127.9184 cm^3
• 极化性: 48.864086 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 19.329273
• 质子受体: 6