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

• ChemBase编号: 698739
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O3S/c1-14-21(15(2)23-22-14)28(26,27)24-11-5-8-19(13-24)20(25)18-10-9-16-6-3-4-7-17(16)12-18/h3-4,6-7,9-10,12,19H,5,8,11,13H2,1-2H3,(H,22,23)
• InChIKey: BNJUWRCPVNPGEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.984503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6342955
• LogD (pH = 7.4): 2.6343656
• Log P: 2.634478
• 摩尔折射率: 109.9331 cm^3
• 极化性: 43.41172 Å^3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.66
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3