4-methyl-2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 393995
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c(nccc2)SC)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H22N4OS/c1-13-5-3-7-16-17(13)23-18(22-16)14-8-11-24(12-9-14)20(25)15-6-4-10-21-19(15)26-2/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: BRCSEEFDGVJXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1129646
• LogD (pH = 7.4): 3.4614606
• Log P: 3.468687
• 摩尔折射率: 106.0339 cm^3
• 极化性: 41.327957 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3