N-(2H-1,3-benzodioxol-5-ylmethyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 523602
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(OCO3)cc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O4/c25-20-7-5-16(13-24(20)10-8-17-3-1-2-9-22-17)21(26)23-12-15-4-6-18-19(11-15)28-14-27-18/h1-4,6,9,11,16H,5,7-8,10,12-14H2,(H,23,26)
• InChIKey: CJPTYIYDVUMTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.895769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0130398
• LogD (pH = 7.4): 1.0564283
• Log P: 1.0570128
• 摩尔折射率: 101.5728 cm^3
• 极化性: 39.76787 Å^3
• 极化表面积: 80.76 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: 0.88
• LOG S: -2.84
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6