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

• ChemBase编号: 773414
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H26N4O3/c1-24-10-12-25(13-11-24)20-7-6-16(14-23-20)21(26)22-9-8-17-15-27-18-4-2-3-5-19(18)28-17/h2-7,14,17H,8-13,15H2,1H3,(H,22,26)
• InChIKey: WFWLUTNSIUJTJS-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-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-methyl-1-piperazinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09990947
• LogD (pH = 7.4): 1.5056382
• Log P: 1.814091
• 摩尔折射率: 108.2504 cm^3
• 极化性: 41.000736 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 2.3
• LOG S: -4.53
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5