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

• ChemBase编号: 465150
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1)CC
• InChI: InChI=1S/C29H33N3O3/c1-3-31(4-2)29(35)25-20-32(23-17-11-12-18-23)19-24(27(25)33)28(34)30-26(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,19-20,23,26H,3-4,11-12,17-18H2,1-2H3,(H,30,34)
• InChIKey: FYLLSXLJPFLXIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.079011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4654593
• LogD (pH = 7.4): 4.465459
• Log P: 4.46546
• 摩尔折射率: 138.2 cm^3
• 极化性: 52.91051 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.51
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6