3-(4-tert-butylbenzoyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 470967
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(c(n(nc1)CC)C)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H33N3O/c1-6-26-17(2)20(14-24-26)16-25-13-7-8-19(15-25)22(27)18-9-11-21(12-10-18)23(3,4)5/h9-12,14,19H,6-8,13,15-16H2,1-5H3
• InChIKey: URKWGAOENROFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidine
• 别名: (4-tert-butylphenyl){1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.599062
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0790505
• LogD (pH = 7.4): 3.8250425
• Log P: 4.4271855
• 摩尔折射率: 124.1133 cm^3
• 极化性: 43.13768 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.72
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5