3-(4-tert-butylbenzoyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 707863
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H29N3O/c1-21(2,3)19-9-7-17(8-10-19)20(25)18-6-5-11-24(15-18)14-16-12-22-23(4)13-16/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3
• InChIKey: UOCAFXNMIYTDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: (4-tert-butylphenyl){1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.599064
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6803199
• LogD (pH = 7.4): 3.3883524
• Log P: 3.870816
• 摩尔折射率: 114.215 cm^3
• 极化性: 39.528618 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 4.07
• LOG S: -3.93
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5