N3-(1-benzylpiperidin-4-yl)-N5-tert-butyl-1-cyclohexyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 780762
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H40N4O3/c1-29(2,3)31-28(36)25-20-33(23-12-8-5-9-13-23)19-24(26(25)34)27(35)30-22-14-16-32(17-15-22)18-21-10-6-4-7-11-21/h4,6-7,10-11,19-20,22-23H,5,8-9,12-18H2,1-3H3,(H,30,35)(H,31,36)
• InChIKey: XSJFBUZYOTXURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpiperidin-4-yl)-N5-tert-butyl-1-cyclohexyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpiperidin-4-yl)-N5-tert-butyl-1-cyclohexyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-N'-(tert-butyl)-1-cyclohexyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.044101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8456133
• LogD (pH = 7.4): 2.6041617
• Log P: 3.269262
• 摩尔折射率: 143.381 cm^3
• 极化性: 55.16568 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -6.89
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7