6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide

• ChemBase编号: 593561
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N4O3/c1-2-22-21(26)17-4-6-20(23-14-17)25-9-7-24(8-10-25)15-16-3-5-18-19(13-16)28-12-11-27-18/h3-6,13-14H,2,7-12,15H2,1H3,(H,22,26)
• InChIKey: UBEYJHIRPZLFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• 别名: 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.615169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48109457
• LogD (pH = 7.4): 1.8349257
• Log P: 1.9739243
• 摩尔折射率: 108.987 cm^3
• 极化性: 40.996105 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: 2.28
• LOG S: -3.94
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5