[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 829565
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc3c(OCCO3)cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25N3O3/c1-21-9-6-20-19(21)18(23)15-4-7-22(8-5-15)13-14-2-3-16-17(12-14)25-11-10-24-16/h2-3,6,9,12,15,18,23H,4-5,7-8,10-11,13H2,1H3
• InChIKey: HVSBPBAXTNTWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3649706
• LogD (pH = 7.4): 0.6487497
• Log P: 1.3212373
• 摩尔折射率: 95.6368 cm^3
• 极化性: 37.110912 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.71
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4