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

• ChemBase编号: 329721
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)C2CN(C(=O)CCc3nc4c([nH]3)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-24-12-10-21-20(24)19(27)14-5-4-11-25(13-14)18(26)9-8-17-22-15-6-2-3-7-16(15)23-17/h2-3,6-7,10,12,14H,4-5,8-9,11,13H2,1H3,(H,22,23)
• InChIKey: GKVDQYHLPILJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0639633
• LogD (pH = 7.4): 1.3096392
• Log P: 1.3138491
• 摩尔折射率: 101.2918 cm^3
• 极化性: 39.92779 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.98
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5