1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 347687
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(onc1C)CC1CCN(Cc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)Cc2onc(n2)C)cc(c1)OC
• InChI: InChI=1S/C18H25N3O3/c1-13-19-18(24-20-13)10-14-4-6-21(7-5-14)12-15-8-16(22-2)11-17(9-15)23-3/h8-9,11,14H,4-7,10,12H2,1-3H3
• InChIKey: HHWBVWQLNOLKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 1-(3,5-dimethoxybenzyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.048708297
• LogD (pH = 7.4): 1.7307289
• Log P: 2.463006
• 摩尔折射率: 93.5796 cm^3
• 极化性: 35.445057 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.13
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6