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

• ChemBase编号: 466053
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(onc1CC1CC1)CN1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C20H27N3O3/c1-24-17-6-8-18(9-7-17)25-14-16-3-2-10-23(12-16)13-20-21-19(22-26-20)11-15-4-5-15/h6-9,15-16H,2-5,10-14H2,1H3
• InChIKey: NXVQRYUSFIPXKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.778044
• LogD (pH = 7.4): 3.0937493
• Log P: 3.2201657
• 摩尔折射率: 100.3091 cm^3
• 极化性: 38.477192 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: 3.21
• LOG S: -3.1
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7