N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 664496
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(c1cnc(N2CCNCC2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCNCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-23(13-16-14-26-17-4-2-3-5-18(17)27-16)20(25)15-6-7-19(22-12-15)24-10-8-21-9-11-24/h2-7,12,16,21H,8-11,13-14H2,1H3
• InChIKey: GUDXBJILBMGRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(piperazin-1-yl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-piperazin-1-ylnicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3597378
• LogD (pH = 7.4): 0.216394
• Log P: 1.5947593
• 摩尔折射率: 102.987 cm^3
• 极化性: 39.16206 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4