1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 635923
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H22ClN3O3/c1-12-9-15-13(2)18(28-19(15)16(22)10-12)21(27)25-7-4-5-14(11-25)17(26)20-23-6-8-24(20)3/h6,8-10,14H,4-5,7,11H2,1-3H3
• InChIKey: LPLIRWMUWULAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• 摩尔折射率: 107.9093 cm^3
• 极化性: 41.54043 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.688865
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4310672
• LogD (pH = 7.4): 3.4470499
• Log P: 3.4472582

Provided by Chembridge

• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.45