N-(2-ethyl-1,3-dihydroxypropan-2-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 582057
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: C(=O)(C1(Oc2cnc(cc2)C)CCNCC1)NC(CO)(CO)CC
• Canonical SMILES: CCC(NC(=O)C1(CCNCC1)Oc1ccc(nc1)C)(CO)CO
• InChI: InChI=1S/C17H27N3O4/c1-3-16(11-21,12-22)20-15(23)17(6-8-18-9-7-17)24-14-5-4-13(2)19-10-14/h4-5,10,18,21-22H,3,6-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: FKIXPRSSARFBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-[1,1-bis(hydroxymethyl)propyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.374538
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.4071207
• LogD (pH = 7.4): -3.2009745
• Log P: -1.0214435
• 摩尔折射率: 89.3725 cm^3
• 极化性: 35.406254 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 0.55
• LOG S: -2.13
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7