6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 493451
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)N(CC)CC)CCC1)C(=O)NCc1cscc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cscc1)CC
• InChI: InChI=1S/C22H30N4O3S/c1-3-26(4-2)22(29)17-6-5-10-25(13-17)14-18-7-8-19(21(28)24-18)20(27)23-12-16-9-11-30-15-16/h7-9,11,15,17H,3-6,10,12-14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: RVXGYWUFVNRZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-2-oxo-N-(thiophen-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-({3-[(diethylamino)carbonyl]-1-piperidinyl}methyl)-2-oxo-N-(3-thienylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.172596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3663474
• LogD (pH = 7.4): 0.37648463
• Log P: 0.9727063
• 摩尔折射率: 120.9872 cm^3
• 极化性: 45.35962 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.49
• LOG S: -3.62
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6