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

• ChemBase编号: 759645
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C22H31N3O/c1-16-19(13-24(5)23-16)15-25-12-6-7-18(14-25)21(26)17-8-10-20(11-9-17)22(2,3)4/h8-11,13,18H,6-7,12,14-15H2,1-5H3
• InChIKey: RNWKYFBTJFQPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: (4-tert-butylphenyl){1-[(1,3-dimethyl-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): 1.6296837
• LogD (pH = 7.4): 3.380203
• Log P: 4.0021863
• 摩尔折射率: 118.8065 cm^3
• 极化性: 41.29146 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: 4.29
• LOG S: -4.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5