3-(4-tert-butylbenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 648640
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H33N3O/c1-17(2)26-15-18(13-24-26)14-25-12-6-7-20(16-25)22(27)19-8-10-21(11-9-19)23(3,4)5/h8-11,13,15,17,20H,6-7,12,14,16H2,1-5H3
• InChIKey: GOMVIPVQOMUEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-[(1-isopropylpyrazol-4-yl)methyl]piperidine
• 别名: (4-tert-butylphenyl){1-[(1-isopropyl-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): 2.5667868
• LogD (pH = 7.4): 4.2378135
• Log P: 4.644199
• 摩尔折射率: 123.3824 cm^3
• 极化性: 43.21812 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: 4.91
• LOG S: -4.7
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5