3-(benzyloxy)-1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 559433
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(onc1CC1CC1)CN1CC(OCc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)COC1CCCN(C1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H25N3O2/c1-2-5-16(6-3-1)14-23-17-7-4-10-22(12-17)13-19-20-18(21-24-19)11-15-8-9-15/h1-3,5-6,15,17H,4,7-14H2
• InChIKey: SPLWHVHODZNLKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 3-(benzyloxy)-1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1368465
• LogD (pH = 7.4): 3.2757885
• Log P: 3.3532677
• 摩尔折射率: 94.0098 cm^3
• 极化性: 35.96307 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.12
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7