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

• ChemBase编号: 687235
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)C)CC2)n(ccn1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H21N5O/c1-12-3-4-14-15(11-12)21-16(20-14)13-5-8-23(9-6-13)18(24)17-19-7-10-22(17)2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: XBAZZEXDDSYNED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.025658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5328085
• LogD (pH = 7.4): 1.9372977
• Log P: 1.9464357
• 摩尔折射率: 92.4471 cm^3
• 极化性: 35.89546 Å^3
• 极化表面积: 66.81 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: 1.46
• LOG S: -2.81
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2