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

• ChemBase编号: 823107
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-13-10-21-17(11-20-13)19(25)24-8-4-5-14(12-24)9-18-22-15-6-2-3-7-16(15)23-18/h2-3,6-7,10-11,14H,4-5,8-9,12H2,1H3,(H,22,23)
• InChIKey: RDGAEGDRVWEZEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0635782
• LogD (pH = 7.4): 1.2946607
• Log P: 1.2986941
• 摩尔折射率: 94.481 cm^3
• 极化性: 37.371082 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.83
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3