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

• ChemBase编号: 632908
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c(cc(nc2)C)C)CC1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O/c1-13-5-4-6-18-19(13)24-20(23-18)16-7-9-25(10-8-16)21(26)17-12-22-15(3)11-14(17)2/h4-6,11-12,16H,7-10H2,1-3H3,(H,23,24)
• InChIKey: DLTDDCWRGZFVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-4-piperidinyl}-4-methyl-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): 2.3111343
• LogD (pH = 7.4): 2.8798099
• Log P: 2.8908038
• 摩尔折射率: 102.5942 cm^3
• 极化性: 39.95625 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: 2.44
• LOG S: -3.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2