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

• ChemBase编号: 502260
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1c(onc1CCc1ccccc1)CN1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-28-21-10-5-11-22(15-21)29-18-20-9-6-14-27(16-20)17-24-25-23(26-30-24)13-12-19-7-3-2-4-8-19/h2-5,7-8,10-11,15,20H,6,9,12-14,16-18H2,1H3
• InChIKey: FHWKWBHVBGSPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxymethyl)-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(3-methoxyphenoxymethyl)-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 3-[(3-methoxyphenoxy)methyl]-1-{[3-(2-phenylethyl)-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): 3.1174445
• LogD (pH = 7.4): 4.418518
• Log P: 4.539817
• 摩尔折射率: 117.6577 cm^3
• 极化性: 45.03242 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.39
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8