1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine

• ChemBase编号: 677854
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C22H25N3O4S/c1-14-22(15(2)24-23-14)30(27,28)25-10-4-5-19(13-25)21(26)18-7-6-17-12-20(29-3)9-8-16(17)11-18/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,23,24)
• InChIKey: SNJNFBABNYTNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• 别名: {1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}(6-methoxy-2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 10.984503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4766243
• LogD (pH = 7.4): 2.4766943
• Log P: 2.4768069
• 摩尔折射率: 116.3963 cm^3
• 极化性: 45.93188 Å^3
• 极化表面积: 92.36 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: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.43
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 3