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

• ChemBase编号: 371159
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C28H36N4O/c1-31-19-26(20-32-16-13-27(14-17-32)33-21-22-6-5-15-29-18-22)28(30-31)25-11-9-24(10-12-25)23-7-3-2-4-8-23/h5-6,9-12,15,18-19,23,27H,2-4,7-8,13-14,16-17,20-21H2,1H3
• InChIKey: RQIHETNOTRIYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-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): 1.8227375
• LogD (pH = 7.4): 3.5543296
• Log P: 4.9585543
• 摩尔折射率: 145.3911 cm^3
• 极化性: 53.214916 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -6.01
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7