N5-(1-benzylpiperidin-4-yl)-1-cyclopentyl-N3,N3-diethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 763911
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCCC1)CC
• InChI: InChI=1S/C28H38N4O3/c1-3-31(4-2)28(35)25-20-32(23-12-8-9-13-23)19-24(26(25)33)27(34)29-22-14-16-30(17-15-22)18-21-10-6-5-7-11-21/h5-7,10-11,19-20,22-23H,3-4,8-9,12-18H2,1-2H3,(H,29,34)
• InChIKey: SSONTILLQSJLQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.391722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2843769
• LogD (pH = 7.4): 2.0429254
• Log P: 2.7080257
• 摩尔折射率: 139.3683 cm^3
• 极化性: 53.323833 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.4
• LOG S: -5.32
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6