N5-(3-methylbutyl)-N3-(1-methylpiperidin-4-yl)-1-(2-methylpropyl)-4-oxo-N3-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 678534
• 分子式: C28H41N5O3
• 平均质量: 495.65684
• 单一同位素质量: 495.3209402
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CC(Cn1cc(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C28H41N5O3/c1-20(2)6-13-30-27(35)24-18-32(16-21(3)4)19-25(26(24)34)28(36)33(17-22-7-11-29-12-8-22)23-9-14-31(5)15-10-23/h7-8,11-12,18-21,23H,6,9-10,13-17H2,1-5H3,(H,30,35)
• InChIKey: JTNYVZTXBSBQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(3-methylbutyl)-N3-(1-methylpiperidin-4-yl)-1-(2-methylpropyl)-4-oxo-N3-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(3-methylbutyl)-N3-(1-methylpiperidin-4-yl)-1-(2-methylpropyl)-4-oxo-N3-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: 1-isobutyl-N'-(3-methylbutyl)-N-(1-methyl-4-piperidinyl)-4-oxo-N-(4-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.315857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.084725246
• LogD (pH = 7.4): 1.7432829
• Log P: 2.2772567
• 摩尔折射率: 143.4674 cm^3
• 极化性: 54.995037 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.29
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8