1-[(3-methoxyphenyl)methyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one

• ChemBase编号: 533993
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(OC)ccc2)onc1CCC
• Canonical SMILES: CCCc1noc(n1)C1CCC(=O)N(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O3/c1-3-5-16-19-18(24-20-16)14-8-9-17(22)21(12-14)11-13-6-4-7-15(10-13)23-2/h4,6-7,10,14H,3,5,8-9,11-12H2,1-2H3
• InChIKey: WQQSFBOKEYPGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• 别名: 1-(3-methoxybenzyl)-5-(3-propyl-1,2,4-oxadiazol-5-yl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8017843
• LogD (pH = 7.4): 2.8017843
• Log P: 2.8017843
• 摩尔折射率: 91.2407 cm^3
• 极化性: 34.539898 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.36
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6