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

• ChemBase编号: 642204
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: n1c(noc1C)C1CN(Cc2c(c(cc(c2)Cl)OC)OC)CCC1
• Canonical SMILES: COc1c(CN2CCCC(C2)c2noc(n2)C)cc(cc1OC)Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-11-19-17(20-24-11)12-5-4-6-21(9-12)10-13-7-14(18)8-15(22-2)16(13)23-3/h7-8,12H,4-6,9-10H2,1-3H3
• InChIKey: ZSJNQZZJFYJAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4922951
• LogD (pH = 7.4): 2.842249
• Log P: 2.9816253
• 摩尔折射率: 93.6553 cm^3
• 极化性: 35.510406 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.94
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5