N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 619059
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H22N4O4/c25-19-12-24(10-9-21-19)18-6-5-14(11-23-18)20(26)22-8-7-15-13-27-16-3-1-2-4-17(16)28-15/h1-6,11,15H,7-10,12-13H2,(H,21,25)(H,22,26)
• InChIKey: MNLHPZQTQJNAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-oxo-1-piperazinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.394131
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.61811554
• LogD (pH = 7.4): 0.6891714
• Log P: 0.69016314
• 摩尔折射率: 103.0348 cm^3
• 极化性: 38.88351 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.94
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5