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

• ChemBase编号: 403106
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(onc1CC1CCN(Cc2c3OCOc3ccc2)CC1)C1CC1
• Canonical SMILES: C1Oc2c(O1)c(ccc2)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H23N3O3/c1-2-15(18-16(3-1)23-12-24-18)11-22-8-6-13(7-9-22)10-17-20-19(25-21-17)14-4-5-14/h1-3,13-14H,4-12H2
• InChIKey: PTNVDFDNHRHPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-(1,3-benzodioxol-4-ylmethyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7826973
• LogD (pH = 7.4): 2.5573802
• Log P: 3.2574701
• 摩尔折射率: 93.8193 cm^3
• 极化性: 35.836468 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.82
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5