4-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 638670
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(CC2)Oc2ccncc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C22H24N4O2/c1-16-15-17(2)26(24-16)19-5-3-18(4-6-19)22(27)25-13-9-21(10-14-25)28-20-7-11-23-12-8-20/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3
• InChIKey: FYFKIKQZGKXIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 4-({1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyridine
• 别名: 4-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-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): 1.4009974
• LogD (pH = 7.4): 2.0796366
• Log P: 2.1225271
• 摩尔折射率: 108.86 cm^3
• 极化性: 41.609753 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4