N-({1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 717420
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)NCC2CN(Cc3oc(cc3)CC)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H25N3O3/c1-2-16-6-7-17(25-16)13-22-9-3-4-14(12-22)10-21-19(24)15-5-8-18(23)20-11-15/h5-8,11,14H,2-4,9-10,12-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: VZZKRNCFVCSUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-({1-[(5-ethyl-2-furyl)methyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.59107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9192108
• LogD (pH = 7.4): -0.15886796
• Log P: 0.9044163
• 摩尔折射率: 97.6109 cm^3
• 极化性: 36.74948 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.26
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 6