3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 420370
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2S/c1-27-16-10-8-14(9-11-16)20(25)15-5-4-12-24(13-15)21(26)19-17-6-2-3-7-18(17)22-23-19/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,22,23)
• InChIKey: LIIBPDNDHLACLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1H-indazole
• 别名: [1-(1H-indazol-3-ylcarbonyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 10.198065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.591616
• LogD (pH = 7.4): 3.5909507
• Log P: 3.5916247
• 摩尔折射率: 109.3768 cm^3
• 极化性: 42.340603 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.48
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3