N5-(cyclohexylmethyl)-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 486979
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)CC(c1ccccc1)O
• InChI: InChI=1S/C26H35N3O4/c1-18(2)29-15-21(25(32)27-14-19-10-6-4-7-11-19)24(31)22(16-29)26(33)28(3)17-23(30)20-12-8-5-9-13-20/h5,8-9,12-13,15-16,18-19,23,30H,4,6-7,10-11,14,17H2,1-3H3,(H,27,32)
• InChIKey: SHWQCIMJYGWMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(cyclohexylmethyl)-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(cyclohexylmethyl)-N3-(2-hydroxy-2-phenylethyl)-1-isopropyl-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-(cyclohexylmethyl)-N-(2-hydroxy-2-phenylethyl)-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.066323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8702326
• LogD (pH = 7.4): 2.870233
• Log P: 2.870233
• 摩尔折射率: 128.8817 cm^3
• 极化性: 49.463974 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.78
• LOG S: -6.48
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 7