1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 644213
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1cn(cc1)CC1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: C1COc2c(O1)cc(cc2)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C18H23N3O2/c1-2-17-18(23-10-9-22-17)11-16(1)13-20-6-3-15(4-7-20)12-21-8-5-19-14-21/h1-2,5,8,11,14-15H,3-4,6-7,9-10,12-13H2
• InChIKey: QEEIFCUMBKKWCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4105959
• LogD (pH = 7.4): 0.68858284
• Log P: 1.8034644
• 摩尔折射率: 89.7486 cm^3
• 极化性: 34.64755 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.98
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4