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

• ChemBase编号: 707584
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cnccc2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H20N4O/c1-13-4-2-6-16-17(13)22-18(21-16)14-7-10-23(11-8-14)19(24)15-5-3-9-20-12-15/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: YKCQOAWDTRMSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.52
• LOG S: -2.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 92.9615 cm^3
• 极化性: 36.424133 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8856199
• LogD (pH = 7.4): 2.2387269
• Log P: 2.2460122