1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(4-fluorophenoxy)piperidine

• ChemBase编号: 600411
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCC(Oc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H26FN3O3/c1-27-15-18(24(26-27)17-2-7-22-23(14-17)30-13-12-29-22)16-28-10-8-21(9-11-28)31-20-5-3-19(25)4-6-20/h2-7,14-15,21H,8-13,16H2,1H3
• InChIKey: XEVMPCBNWQHTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(4-fluorophenoxy)piperidine
• IUPAC传统名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-4-(4-fluorophenoxy)piperidine
• 别名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(4-fluorophenoxy)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95739573
• LogD (pH = 7.4): 2.7286403
• Log P: 3.683624
• 摩尔折射率: 127.4263 cm^3
• 极化性: 45.91388 Å^3
• 极化表面积: 48.75 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: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.95
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 5