1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 544670
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C23H30N4O/c1-17-7-4-5-9-20(17)12-11-19-8-6-14-27(15-19)16-22-24-25-23(28-22)21-13-10-18(2)26(21)3/h4-5,7,9-10,13,19H,6,8,11-12,14-16H2,1-3H3
• InChIKey: IEEDQQKIHNWBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6575313
• LogD (pH = 7.4): 3.4261265
• Log P: 4.1688433
• 摩尔折射率: 125.5894 cm^3
• 极化性: 43.771976 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.21
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6