3-(3,4-dimethoxybenzoyl)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidine

• ChemBase编号: 322442
• 分子式: C22H23N3O4S
• 平均质量: 425.50072
• 单一同位素质量: 425.14092723
• SMILES: c1(sc(c2ncc[nH]2)cc1)C(=O)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)c1ccc(s1)c1[nH]ccn1
• InChI: InChI=1S/C22H23N3O4S/c1-28-16-6-5-14(12-17(16)29-2)20(26)15-4-3-11-25(13-15)22(27)19-8-7-18(30-19)21-23-9-10-24-21/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,23,24)
• InChIKey: HNIQHBCZZPJAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidine
• 别名: (3,4-dimethoxyphenyl)(1-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 11.751088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.445541
• LogD (pH = 7.4): 2.748791
• Log P: 2.7550406
• 摩尔折射率: 124.6316 cm^3
• 极化性: 43.959156 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.68
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4