1-[2-({[4-(furan-2-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 542992
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccco1)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H24N4O3/c20-18(24)15-3-1-10-23(13-15)11-9-21-19(25)22-16-7-5-14(6-8-16)17-4-2-12-26-17/h2,4-8,12,15H,1,3,9-11,13H2,(H2,20,24)(H2,21,22,25)
• InChIKey: KPBTWKSTSKLLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[4-(furan-2-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[4-(furan-2-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[({[4-(2-furyl)phenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194911
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5120723
• LogD (pH = 7.4): 0.25626683
• Log P: 1.2492788
• 摩尔折射率: 100.0907 cm^3
• 极化性: 39.052788 Å^3
• 极化表面积: 100.6 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: 1.98
• LOG S: -3.49
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 6