4-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyridine

• ChemBase编号: 694475
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H24N4O/c1-3-10-22-13-17(14(2)20-22)18(23)21-11-6-16(7-12-21)15-4-8-19-9-5-15/h4-5,8-9,13,16H,3,6-7,10-12H2,1-2H3
• InChIKey: LTEZGRBAKWKVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyridine
• IUPAC传统名: 4-[1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]pyridine
• 别名: 4-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6480402
• LogD (pH = 7.4): 1.761598
• Log P: 1.7633156
• 摩尔折射率: 102.326 cm^3
• 极化性: 34.352215 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4