N-(3-methoxyphenyl)-3-[1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 569899
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)c[nH]c(=O)cc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H25N3O4/c1-28-18-4-2-3-17(13-18)23-20(26)7-5-15-9-11-24(12-10-15)21(27)16-6-8-19(25)22-14-16/h2-4,6,8,13-15H,5,7,9-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: WHGNUEFVMBFBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-[1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-methoxyphenyl)-3-{1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 10.586887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0752325
• LogD (pH = 7.4): 1.0749866
• Log P: 1.0752367
• 摩尔折射率: 107.9586 cm^3
• 极化性: 40.32113 Å^3
• 极化表面积: 87.74 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: 0.52
• LOG S: -2.44
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 6