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

• ChemBase编号: 339380
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H23N3O3/c1-13-6-7-17-16(11-13)14(2)19(27-17)21(26)24-9-4-5-15(12-24)18(25)20-22-8-10-23(20)3/h6-8,10-11,15H,4-5,9,12H2,1-3H3
• InChIKey: WUOIXGDHKXSUCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.688865
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8270226
• LogD (pH = 7.4): 2.8430052
• Log P: 2.8432136
• 摩尔折射率: 103.1045 cm^3
• 极化性: 39.626415 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.75
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3