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

• ChemBase编号: 523487
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(onc1CC1CC1)CN1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H25N3O/c1-14-5-2-3-7-17(14)16-6-4-10-22(12-16)13-19-20-18(21-23-19)11-15-8-9-15/h2-3,5,7,15-16H,4,6,8-13H2,1H3
• InChIKey: DOTVOVWLDYGGKS-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-(2-methylphenyl)piperidine
• IUPAC传统名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-methylphenyl)piperidine
• 别名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-methylphenyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8826104
• LogD (pH = 7.4): 3.6146421
• Log P: 4.1438766
• 摩尔折射率: 92.8923 cm^3
• 极化性: 35.119583 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.81
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5