N1-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}piperidine-1,4-dicarboxamide

• ChemBase编号: 710159
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)Nc1c(c(C(=O)NCCOC)ccc1)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H26N4O4/c1-12-14(17(24)20-8-11-26-2)4-3-5-15(12)21-18(25)22-9-6-13(7-10-22)16(19)23/h3-5,13H,6-11H2,1-2H3,(H2,19,23)(H,20,24)(H,21,25)
• InChIKey: LYLZOLUDYBHNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}piperidine-1,4-dicarboxamide
• 别名: N~1~-(3-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.269185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13169281
• LogD (pH = 7.4): 0.1316925
• Log P: 0.13169305
• 摩尔折射率: 99.655 cm^3
• 极化性: 36.908752 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.65
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6