2-(morpholin-4-ylmethyl)-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide

• ChemBase编号: 579542
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C20H25N3O4/c24-18-6-10-27-19-5-4-15(13-17(18)19)21-20(25)23-7-2-1-3-16(23)14-22-8-11-26-12-9-22/h4-6,10,13,16H,1-3,7-9,11-12,14H2,(H,21,25)
• InChIKey: YMAXYWQYUIBGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-N-(4-oxochromen-6-yl)piperidine-1-carboxamide
• 别名: 2-(morpholin-4-ylmethyl)-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.548324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0416641
• LogD (pH = 7.4): 1.7104682
• Log P: 1.7312748
• 摩尔折射率: 103.527 cm^3
• 极化性: 38.98085 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3