3-[(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 315003
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C21H23ClN4O/c1-25-14-17(21(24-25)16-4-2-5-18(22)12-16)15-26-10-7-19(8-11-26)27-20-6-3-9-23-13-20/h2-6,9,12-14,19H,7-8,10-11,15H2,1H3
• InChIKey: GFNAJEATBUDVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-[(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)oxy]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6609007
• LogD (pH = 7.4): 2.4739265
• Log P: 3.4141617
• 摩尔折射率: 118.9004 cm^3
• 极化性: 42.931816 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.96
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5