1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 563275
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nnc(o1)COC)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C18H23N3O4/c1-13-5-3-7-15(9-13)24-11-14-6-4-8-21(10-14)18(22)17-20-19-16(25-17)12-23-2/h3,5,7,9,14H,4,6,8,10-12H2,1-2H3
• InChIKey: MXPBHYSTTOPAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2469561
• LogD (pH = 7.4): 1.2469561
• Log P: 1.2469561
• 摩尔折射率: 93.9713 cm^3
• 极化性: 35.06912 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6