N-(cyclopropylmethyl)-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 549829
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCC2CC2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C26H33N3O4/c1-3-20-8-4-5-12-29(20)26(32)23-17-28(15-19-7-6-9-21(13-19)33-2)16-22(24(23)30)25(31)27-14-18-10-11-18/h6-7,9,13,16-18,20H,3-5,8,10-12,14-15H2,1-2H3,(H,27,31)
• InChIKey: UPOYNDDXFINZKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.168719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0252697
• LogD (pH = 7.4): 3.0252714
• Log P: 3.0252714
• 摩尔折射率: 127.4968 cm^3
• 极化性: 48.796204 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.91
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6