(1-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase编号: 617949
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(ccn1)CCN1C(CO)CCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCC1CCCCN1CCn1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25N3O3/c23-14-16-3-1-2-7-21(16)9-10-22-8-6-20-19(22)15-4-5-17-18(13-15)25-12-11-24-17/h4-6,8,13,16,23H,1-3,7,9-12,14H2
• InChIKey: YSPWWMDVHMNSMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7734863
• LogD (pH = 7.4): 0.13846967
• Log P: 1.8550303
• 摩尔折射率: 106.0921 cm^3
• 极化性: 37.78083 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.06
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5