3-({1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 461917
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)Oc1cccnc1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)11-15-12-18(22(3)21-15)19(24)23-9-6-16(7-10-23)25-17-5-4-8-20-13-17/h4-5,8,12-14,16H,6-7,9-11H2,1-3H3
• InChIKey: HUXHWURZMNMRBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5488062
• LogD (pH = 7.4): 1.6161833
• Log P: 1.617132
• 摩尔折射率: 107.906 cm^3
• 极化性: 36.883045 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: 1.19
• LOG S: -2.71
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5