N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 854429
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)NCC2CCN(Cc3cc(O)ccc3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H23N3O3/c23-17-3-1-2-15(10-17)13-22-8-6-14(7-9-22)11-21-19(25)16-4-5-18(24)20-12-16/h1-5,10,12,14,23H,6-9,11,13H2,(H,20,24)(H,21,25)
• InChIKey: QZAVIDZGVKPCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[1-(3-hydroxybenzyl)piperidin-4-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.442822
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0250483
• LogD (pH = 7.4): -0.2670983
• Log P: 0.52170837
• 摩尔折射率: 97.626 cm^3
• 极化性: 36.875557 Å^3
• 极化表面积: 81.67 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: 3
• Log P: -0.2
• LOG S: -2.25
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5