N5-(1-benzylpiperidin-4-yl)-1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 658947
• 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)C1CCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCCC1)C)C
• InChI: InChI=1S/C29H40N4O3/c1-21(2)17-31(3)29(36)26-20-33(24-11-7-8-12-24)19-25(27(26)34)28(35)30-23-13-15-32(16-14-23)18-22-9-5-4-6-10-22/h4-6,9-10,19-21,23-24H,7-8,11-18H2,1-3H3,(H,30,35)
• InChIKey: MRRNPYDEWLUQBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81506395
• LogD (pH = 7.4): 2.5736127
• Log P: 3.238713
• 摩尔折射率: 143.6153 cm^3
• 极化性: 55.16568 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: 1.8
• LOG S: -5.85
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7