1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 607703
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(noc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: C1COc2c(O1)cc(cc2)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C16H19N3O3/c1-2-14-15(21-8-7-20-14)9-12(1)10-19-5-3-13(4-6-19)16-17-11-22-18-16/h1-2,9,11,13H,3-8,10H2
• InChIKey: PSWNVOAJKQIOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3821391
• LogD (pH = 7.4): 1.3448107
• Log P: 1.8601058
• 摩尔折射率: 82.5948 cm^3
• 极化性: 31.1294 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.42
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3