N1,N1-dimethyl-N3-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 854198
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: C(=O)(N1CC(C(=O)NCc2oc(C(=O)NC)cc2)CCC1)N(C)C
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C16H24N4O4/c1-17-15(22)13-7-6-12(24-13)9-18-14(21)11-5-4-8-20(10-11)16(23)19(2)3/h6-7,11H,4-5,8-10H2,1-3H3,(H,17,22)(H,18,21)
• InChIKey: PTQHLWSXGFLWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-({5-[(methylamino)carbonyl]-2-furyl}methyl)-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.349108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.044341
• LogD (pH = 7.4): -1.0443412
• Log P: -1.0443408
• 摩尔折射率: 88.5323 cm^3
• 极化性: 33.22085 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.24
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 4