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

• ChemBase编号: 350240
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)OCc1ccccn1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)11-17-12-19(23(3)22-17)20(25)24-10-6-8-18(13-24)26-14-16-7-4-5-9-21-16/h4-5,7,9,12,15,18H,6,8,10-11,13-14H2,1-3H3
• InChIKey: XAAOHBMMPWYXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(3-isobutyl-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): 2.181231
• LogD (pH = 7.4): 2.1893504
• Log P: 2.1894548
• 摩尔折射率: 112.2669 cm^3
• 极化性: 38.73201 Å^3
• 极化表面积: 60.25 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: 0.72
• LOG S: -1.11
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6