1-[(3-acetylphenyl)methyl]-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 573122
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: C(=O)(C1CN(Cc2cc(C(=O)C)ccc2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)C(=O)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H26N2O3/c1-18(28)21-6-2-5-19(15-21)16-27-13-3-7-22(17-27)25(29)26-23-11-9-20(10-12-23)24-8-4-14-30-24/h2,4-6,8-12,14-15,22H,3,7,13,16-17H2,1H3,(H,26,29)
• InChIKey: SXXQKDCXEMIHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-acetylphenyl)methyl]-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-acetylphenyl)methyl]-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-acetylbenzyl)-N-[4-(2-furyl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.625113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5118928
• LogD (pH = 7.4): 3.2545307
• Log P: 3.8430822
• 摩尔折射率: 119.0358 cm^3
• 极化性: 46.376446 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 4.52
• LOG S: -5.14
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6