N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methylbut-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 566424
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC=C(C)C)CC2)cc1
• Canonical SMILES: CC(=CCN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)9-12-25-13-10-19(11-14-25)22(27)23-20-5-7-21(8-6-20)26-18(4)15-17(3)24-26/h5-9,15,19H,10-14H2,1-4H3,(H,23,27)
• InChIKey: OENNTMRIWHABEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methylbut-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylbut-2-en-1-yl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methyl-2-buten-1-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32489505
• LogD (pH = 7.4): 1.9620351
• Log P: 3.475578
• 摩尔折射率: 113.8684 cm^3
• 极化性: 42.96144 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.89
• LOG S: -5.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5