1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 597574
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1c(onc1C)CC1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-11-19-17(24-20-11)6-12-2-4-21(5-3-12)9-13-7-15-16(8-14(13)18)23-10-22-15/h7-8,12H,2-6,9-10H2,1H3
• InChIKey: KICWWRSHQAECCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-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): 1.3098682
• LogD (pH = 7.4): 2.854469
• Log P: 3.1064613
• 摩尔折射率: 91.2249 cm^3
• 极化性: 34.79708 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.01
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4