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

• ChemBase编号: 607862
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H21ClN4O/c1-12-16(17)15(20-19-12)10-21-7-4-14(5-8-21)22-11-13-3-2-6-18-9-13/h2-3,6,9,14H,4-5,7-8,10-11H2,1H3,(H,19,20)
• InChIKey: CIHNPMSJFUGFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 13.743356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.051238935
• LogD (pH = 7.4): 1.2396618
• Log P: 1.3422294
• 摩尔折射率: 88.4931 cm^3
• 极化性: 33.877224 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -0.94
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5