N,N-diethyl-1-{2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 839137
• 分子式: C26H42N4O3
• 平均质量: 458.63668
• 单一同位素质量: 458.32569122
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1c(=O)cc(n(c1CC)CCN1CCCCC1)C)CC
• InChI: InChI=1S/C26H42N4O3/c1-5-22-24(23(31)18-20(4)30(22)17-16-27-13-9-8-10-14-27)26(33)29-15-11-12-21(19-29)25(32)28(6-2)7-3/h18,21H,5-17,19H2,1-4H3
• InChIKey: IRVJIQFEZHUZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carbonyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carbonyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-({2-ethyl-6-methyl-4-oxo-1-[2-(1-piperidinyl)ethyl]-1,4-dihydro-3-pyridinyl}carbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3914048
• LogD (pH = 7.4): 1.3826294
• Log P: 2.2631743
• 摩尔折射率: 136.265 cm^3
• 极化性: 51.099506 Å^3
• 极化表面积: 64.17 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: 0
• Log P: 1.61
• LOG S: -2.76
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5