4-(4-fluorophenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-ol

• ChemBase编号: 851411
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: c1(cc2c(cc1C)OCCO2)CN1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C21H24FNO3/c1-15-12-19-20(26-11-10-25-19)13-16(15)14-23-8-6-21(24,7-9-23)17-2-4-18(22)5-3-17/h2-5,12-13,24H,6-11,14H2,1H3
• InChIKey: VHMRBAUAXRFRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.968331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40131578
• LogD (pH = 7.4): 2.1754057
• Log P: 3.0501997
• 摩尔折射率: 99.0422 cm^3
• 极化性: 38.108276 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.86
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3