N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 423780
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O4/c22-18-8-6-14(11-21(18)15-3-1-2-4-15)19(23)20-10-13-5-7-16-17(9-13)25-12-24-16/h5,7,9,14-15H,1-4,6,8,10-12H2,(H,20,23)
• InChIKey: GNMBAZWTAHIRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.15073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.586429
• LogD (pH = 7.4): 1.5864294
• Log P: 1.5864294
• 摩尔折射率: 91.3531 cm^3
• 极化性: 35.876057 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4