3-[({1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 474804
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H26N4O2/c1-14(2)17-10-18(22(3)21-17)19(24)23-9-5-7-16(12-23)25-13-15-6-4-8-20-11-15/h4,6,8,10-11,14,16H,5,7,9,12-13H2,1-3H3
• InChIKey: POROGZQQTAQLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-({[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 1.8591594
• LogD (pH = 7.4): 1.9185551
• Log P: 1.9193814
• 摩尔折射率: 108.214 cm^3
• 极化性: 36.891808 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.19
• LOG S: -1.87
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5