N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide

• ChemBase编号: 390848
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC21CCC2)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H30N4O2/c1-16-14-17(2)28(26-16)20-6-4-19(5-7-20)25-22(29)18-8-12-27(13-9-18)23(30)21-15-24(21)10-3-11-24/h4-7,14,18,21H,3,8-13,15H2,1-2H3,(H,25,29)
• InChIKey: AUGOSPYKDZQRCS-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-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6876159
• LogD (pH = 7.4): 2.688915
• Log P: 2.6889315
• 摩尔折射率: 118.2431 cm^3
• 极化性: 45.085926 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.02
• LOG S: -6.82
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4