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

• ChemBase编号: 785418
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C29H40N4O3/c1-21(2)30-28(35)25-19-33(18-23-11-7-4-8-12-23)20-26(27(25)34)29(36)31-24-13-15-32(16-14-24)17-22-9-5-3-6-10-22/h3,5-6,9-10,19-21,23-24H,4,7-8,11-18H2,1-2H3,(H,30,35)(H,31,36)
• InChIKey: FUQMUKJDAZFPLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.098231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88004947
• LogD (pH = 7.4): 2.6385977
• Log P: 3.303698
• 摩尔折射率: 143.4736 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -6.47
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7