2-(1H-imidazol-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 582223
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C(n2cncc2)C)CC1
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N5O/c1-13-4-3-5-16-17(13)22-18(21-16)15-6-9-23(10-7-15)19(25)14(2)24-11-8-20-12-24/h3-5,8,11-12,14-15H,6-7,9-10H2,1-2H3,(H,21,22)
• InChIKey: NXMUKBLELKZHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 2-{1-[2-(1H-imidazol-1-yl)propanoyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0824233
• LogD (pH = 7.4): 1.8945931
• Log P: 1.9580554
• 摩尔折射率: 96.2922 cm^3
• 极化性: 38.028553 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3