4-methyl-2-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 674525
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21N5O/c1-12-4-3-5-15-17(12)23-18(22-15)14-6-8-24(9-7-14)19(25)16-11-20-13(2)10-21-16/h3-5,10-11,14H,6-9H2,1-2H3,(H,22,23)
• InChIKey: BXQIKAKGWDMOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(5-methyl-2-pyrazinyl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1901125
• LogD (pH = 7.4): 1.5383376
• Log P: 1.5455604
• 摩尔折射率: 95.0241 cm^3
• 极化性: 37.292645 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2