3-[({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 584945
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)OCc1cccnc1)Cl)C
• InChI: InChI=1S/C18H25ClN4O/c1-3-17-16(18(19)22(2)21-17)12-23-9-6-15(7-10-23)24-13-14-5-4-8-20-11-14/h4-5,8,11,15H,3,6-7,9-10,12-13H2,1-2H3
• InChIKey: ZCRJVKOQHVRZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12854284
• LogD (pH = 7.4): 1.5802664
• Log P: 1.9614508
• 摩尔折射率: 108.4596 cm^3
• 极化性: 37.475803 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -1.43
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6