N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(3-hydroxypiperidine-1-carbonyl)-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 584696
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C28H35N3O5/c1-36-25-12-6-5-10-21(25)16-30-18-23(27(34)29-14-13-20-8-3-2-4-9-20)26(33)24(19-30)28(35)31-15-7-11-22(32)17-31/h5-6,8,10,12,18-19,22,32H,2-4,7,9,11,13-17H2,1H3,(H,29,34)
• InChIKey: XPWAHBLTFTUVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(3-hydroxypiperidine-1-carbonyl)-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(3-hydroxypiperidine-1-carbonyl)-1-[(2-methoxyphenyl)methyl]-4-oxopyridine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-[(3-hydroxy-1-piperidinyl)carbonyl]-1-(2-methoxybenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.714876
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3060112
• LogD (pH = 7.4): 2.306012
• Log P: 2.306012
• 摩尔折射率: 139.2465 cm^3
• 极化性: 52.864063 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -6.92
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 7