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

• ChemBase编号: 690314
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C20H28N4O3/c1-3-26-11-10-24-19(12-16(2)22-24)20(25)23-9-5-7-18(14-23)27-15-17-6-4-8-21-13-17/h4,6,8,12-13,18H,3,5,7,9-11,14-15H2,1-2H3
• InChIKey: UGLNNMYXVHJZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-{[(1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92543745
• LogD (pH = 7.4): 0.98486507
• Log P: 0.9856918
• 摩尔折射率: 114.8047 cm^3
• 极化性: 39.43994 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -1.81
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8