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

• ChemBase编号: 529753
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(onc1CCC)CN1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC(C1)COc1cccc(c1)OC
• InChI: InChI=1S/C19H27N3O3/c1-3-6-18-20-19(25-21-18)13-22-10-5-7-15(12-22)14-24-17-9-4-8-16(11-17)23-2/h4,8-9,11,15H,3,5-7,10,12-14H2,1-2H3
• InChIKey: JVWLCQKBQMGXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxymethyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(3-methoxyphenoxymethyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 3-[(3-methoxyphenoxy)methyl]-1-[(3-propyl-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): 1.9598753
• LogD (pH = 7.4): 3.2612631
• Log P: 3.3826692
• 摩尔折射率: 97.5627 cm^3
• 极化性: 37.363518 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.93
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5