1-cyclopentyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 533833
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(CC(C(=O)NCc2c(c3c(o2)cccc3)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H26N2O3/c1-14-17-8-4-5-9-18(17)26-19(14)12-22-21(25)15-10-11-20(24)23(13-15)16-6-2-3-7-16/h4-5,8-9,15-16H,2-3,6-7,10-13H2,1H3,(H,22,25)
• InChIKey: AQIUKYXKXUEURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.991219
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5557415
• LogD (pH = 7.4): 2.5557415
• Log P: 2.5557418
• 摩尔折射率: 99.346 cm^3
• 极化性: 39.52168 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.14
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4