1-(4-chloro-1H-pyrazole-3-carbonyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 723287
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(c(c3)C)OC)C)CCC2)c(c[nH]n1)Cl
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-11-7-14(8-12(2)18(11)26-3)17(24)13-5-4-6-23(10-13)19(25)16-15(20)9-21-22-16/h7-9,13H,4-6,10H2,1-3H3,(H,21,22)
• InChIKey: DBXURVSYBPWFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: {1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]piperidin-3-yl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 10.116717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.417735
• LogD (pH = 7.4): 3.416919
• Log P: 3.4177458
• 摩尔折射率: 101.6406 cm^3
• 极化性: 37.955948 Å^3
• 极化表面积: 75.29 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: 2.71
• LOG S: -4.25
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4