4-methyl-2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 496399
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O/c1-13-4-3-5-17-18(13)23-19(22-17)15-8-10-24(11-9-15)20(25)16-7-6-14(2)21-12-16/h3-7,12,15H,8-11H2,1-2H3,(H,22,23)
• InChIKey: AAPAWSVRBUXRHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(6-methyl-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): 1.993223
• LogD (pH = 7.4): 2.3697853
• Log P: 2.3773825
• 摩尔折射率: 97.553 cm^3
• 极化性: 38.19066 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2