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

• ChemBase编号: 558301
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ncccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H26N4O2/c1-3-10-23-15(2)18(13-21-23)19(24)22-11-7-17(8-12-22)25-14-16-6-4-5-9-20-16/h4-6,9,13,17H,3,7-8,10-12,14H2,1-2H3
• InChIKey: JLDVHBFWRNIXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-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): 1.3192648
• LogD (pH = 7.4): 1.3273445
• Log P: 1.3274486
• 摩尔折射率: 108.6645 cm^3
• 极化性: 36.89361 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: 1.07
• LOG S: -1.31
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6