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

• ChemBase编号: 754551
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C22H25ClN4O/c1-26-13-19(22(25-26)18-6-2-7-20(23)11-18)14-27-10-4-8-21(15-27)28-16-17-5-3-9-24-12-17/h2-3,5-7,9,11-13,21H,4,8,10,14-16H2,1H3
• InChIKey: XLGOWSSFDCHHSE-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-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0165243
• LogD (pH = 7.4): 2.8078523
• Log P: 3.9050126
• 摩尔折射率: 123.7835 cm^3
• 极化性: 44.785248 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.06
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6