5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase编号: 513666
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C21H21N3O2S/c1-27-17-7-4-14(5-8-17)20(25)16-3-2-10-24(12-16)21(26)15-6-9-18-19(11-15)23-13-22-18/h4-9,11,13,16H,2-3,10,12H2,1H3,(H,22,23)
• InChIKey: ORXDWDNKBNCHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• 别名: [1-(1H-benzimidazol-5-ylcarbonyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 11.748724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0740478
• LogD (pH = 7.4): 3.1675775
• Log P: 3.1689708
• 摩尔折射率: 108.6442 cm^3
• 极化性: 42.333984 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: 3.37
• LOG S: -5.34
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3