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

• ChemBase编号: 613169
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-26-15-19(16-27-10-3-2-6-20(27)18-5-4-9-24-14-18)23(25-26)17-7-8-21-22(13-17)29-12-11-28-21/h4-5,7-9,13-15,20H,2-3,6,10-12,16H2,1H3
• InChIKey: KPOKIOBXFDWHGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5485623
• LogD (pH = 7.4): 2.3176632
• Log P: 3.3056448
• 摩尔折射率: 123.4936 cm^3
• 极化性: 44.70096 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.27
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4