1-(carbamoylmethyl)-N-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 398888
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(oc(cc1)CNC(=O)C1CN(CC(=O)N)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c20-15-5-1-3-13(9-15)17-7-6-16(26-17)10-22-19(25)14-4-2-8-23(11-14)12-18(21)24/h1,3,5-7,9,14H,2,4,8,10-12H2,(H2,21,24)(H,22,25)
• InChIKey: ZMYVWVTWAGLORP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[5-(3-chlorophenyl)-2-furyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.2268505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5605401
• LogD (pH = 7.4): 1.0899283
• Log P: 1.4629526
• 摩尔折射率: 99.6637 cm^3
• 极化性: 39.799053 Å^3
• 极化表面积: 88.57 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: 2
• Log P: 1.88
• LOG S: -3.55
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6