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

• ChemBase编号: 643262
• 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)NCCCC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C29H40N4O3/c1-2-3-16-30-28(35)25-20-33(24-12-8-5-9-13-24)21-26(27(25)34)29(36)31-23-14-17-32(18-15-23)19-22-10-6-4-7-11-22/h4,6-7,10-11,20-21,23-24H,2-3,5,8-9,12-19H2,1H3,(H,30,35)(H,31,36)
• InChIKey: IXADNKAWZNYFSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.092401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1155528
• LogD (pH = 7.4): 2.8741012
• Log P: 3.5392015
• 摩尔折射率: 143.449 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -7.1
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7