1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 438107
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(onc1CCOC)C1CN(Cc2c(cc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H29N3O3/c1-25-10-8-20-22-21(27-23-20)17-7-4-9-24(13-17)14-18-11-15-5-3-6-16(15)12-19(18)26-2/h11-12,17H,3-10,13-14H2,1-2H3
• InChIKey: BQEHKUYVEXPPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7066448
• LogD (pH = 7.4): 2.495145
• Log P: 3.5241506
• 摩尔折射率: 106.4213 cm^3
• 极化性: 40.097084 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.41
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7