4-{[2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol

• ChemBase编号: 475792
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(n(CC2(CCN(CC2)C)O)ccn1)c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: CN1CCC(CC1)(O)Cn1ccnc1c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C17H19F2N3O3/c1-21-7-4-16(23,5-8-21)11-22-9-6-20-15(22)12-2-3-13-14(10-12)25-17(18,19)24-13/h2-3,6,9-10,23H,4-5,7-8,11H2,1H3
• InChIKey: CPLDGPYJELNJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol
• IUPAC传统名: 4-{[2-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-1-methylpiperidin-4-ol
• 别名: 4-{[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol

理论计算性质

JChem

• LogD (pH = 5.5): -1.21866
• LogD (pH = 7.4): 0.98821044
• Log P: 2.3796728
• 摩尔折射率: 94.4809 cm^3
• 极化性: 33.601936 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.249813
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.65
• LOG S: -3.02
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1