1-(carbamoylmethyl)-N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 734774
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CNC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C16H24N4O4/c1-19(2)16(23)13-4-3-12(24-13)9-18-15(22)11-5-7-20(8-6-11)10-14(17)21/h3-4,11H,5-10H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: IJLIYSHDSBIZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-({5-[(dimethylamino)carbonyl]-2-furyl}methyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.582198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4821384
• LogD (pH = 7.4): -1.9177172
• Log P: -1.6462325
• 摩尔折射率: 88.7485 cm^3
• 极化性: 33.591198 Å^3
• 极化表面积: 108.88 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: 5
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.43
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6