2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 406025
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)NCCN(CC)CC
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCN(CC)CC
• InChI: InChI=1S/C22H37N3O3/c1-5-24(6-2)12-11-23-22(27)21-19(16-18-9-7-8-10-18)25(13-14-28-4)17(3)15-20(21)26/h15,18H,5-14,16H2,1-4H3,(H,23,27)
• InChIKey: IPYRBMUHNWIGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1-(2-methoxyethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.620778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.328784
• LogD (pH = 7.4): 1.4398268
• Log P: 2.429728
• 摩尔折射率: 116.9757 cm^3
• 极化性: 43.94372 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.9
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7