3-[4-(methylsulfanyl)benzoyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 817463
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2ccc(SC)cc2)CCC1)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H25N3OS/c1-28-22-11-9-19(10-12-22)23(27)20-6-5-13-25(17-20)15-18-14-24-26(16-18)21-7-3-2-4-8-21/h2-4,7-12,14,16,20H,5-6,13,15,17H2,1H3
• InChIKey: WULJCXBMTQPPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(methylsulfanyl)benzoyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[4-(methylsulfanyl)benzoyl]-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
• 别名: [4-(methylthio)phenyl]{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.495491
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.484757
• LogD (pH = 7.4): 4.1730785
• Log P: 4.6119356
• 摩尔折射率: 117.7663 cm^3
• 极化性: 45.66013 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: 4.85
• LOG S: -5.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5