6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-N-ethylpyridine-3-carboxamide

• ChemBase编号: 687221
• 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)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N4O3/c1-2-22-21(26)15-5-8-20(23-13-15)25-9-3-4-17(14-25)24-16-6-7-18-19(12-16)28-11-10-27-18/h5-8,12-13,17,24H,2-4,9-11,14H2,1H3,(H,22,26)
• InChIKey: ZVIMWAFEFWOFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-N-ethylpyridine-3-carboxamide
• 别名: 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.617076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8854268
• LogD (pH = 7.4): 2.138504
• Log P: 2.1423953
• 摩尔折射率: 109.8183 cm^3
• 极化性: 40.619 Å^3
• 极化表面积: 75.72 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5