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

• ChemBase编号: 678160
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H26N4O3/c1-26-15-18(23(25-26)17-4-5-21-22(13-17)29-12-11-28-21)16-27-9-6-19(7-10-27)30-20-3-2-8-24-14-20/h2-5,8,13-15,19H,6-7,9-12,16H2,1H3
• InChIKey: ZUKIRJDGPTZHHW-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-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-[(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)oxy]pyridine

理论计算性质

JChem

• LogD (pH = 7.4): 1.4382032
• Log P: 2.3232496
• 摩尔折射率: 125.053 cm^3
• 极化性: 45.369205 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.37673137

Provided by Chembridge

• Log P: 2.78
• LOG S: -3.12
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0