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

• ChemBase编号: 502424
• 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)C1CN(C(=O)c2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21N5O/c1-12-5-3-7-15-17(12)23-18(22-15)14-6-4-8-24(11-14)19(25)16-10-20-13(2)9-21-16/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3,(H,22,23)
• InChIKey: BGKBVSXFHKPFBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3597368
• LogD (pH = 7.4): 1.6946621
• Log P: 1.7014679
• 摩尔折射率: 94.8701 cm^3
• 极化性: 37.29257 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: 1.63
• LOG S: -3.04
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2