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

• ChemBase编号: 818475
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(oc(cc1)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-20-18(24)16-7-6-15(26-16)12-21-17(23)13-8-10-22(11-9-13)19(25)14-4-2-3-5-14/h6-7,13-14H,2-5,8-12H2,1H3,(H,20,24)(H,21,23)
• InChIKey: VOKBKNMQQYPGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.424017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35487786
• LogD (pH = 7.4): 0.35487834
• Log P: 0.3548787
• 摩尔折射率: 96.8174 cm^3
• 极化性: 36.837532 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.27
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5