N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 425631
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: C(=O)(N1CC(C(=O)c2sccc2)CCC1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H22N2O4S/c1-13-10-16-17(26-8-7-25-16)11-15(13)21-20(24)22-6-2-4-14(12-22)19(23)18-5-3-9-27-18/h3,5,9-11,14H,2,4,6-8,12H2,1H3,(H,21,24)
• InChIKey: YALUPSPHYTUAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-thienylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.696347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2474551
• LogD (pH = 7.4): 3.2474551
• Log P: 3.2474551
• 摩尔折射率: 104.3246 cm^3
• 极化性: 39.257324 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.56
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3