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

• ChemBase编号: 636729
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C24H28N4O3/c1-27-14-20(24(26-27)19-6-7-22-23(12-19)30-11-10-29-22)15-28-9-3-5-21(16-28)31-17-18-4-2-8-25-13-18/h2,4,6-8,12-14,21H,3,5,9-11,15-17H2,1H3
• InChIKey: DPRNZDFGJKDRPY-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-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.02462335
• LogD (pH = 7.4): 1.774577
• Log P: 2.8141005
• 摩尔折射率: 129.9361 cm^3
• 极化性: 47.221706 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.85
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6