1-[(4-chlorophenyl)methyl]-N-[2-(5-methylfuran-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 844539
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1oc(cc1)C)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCc1ccc(o1)C
• InChI: InChI=1S/C20H23ClN2O3/c1-14-2-8-18(26-14)10-11-22-20(25)16-5-9-19(24)23(13-16)12-15-3-6-17(21)7-4-15/h2-4,6-8,16H,5,9-13H2,1H3,(H,22,25)
• InChIKey: IVTLCWKBXJPEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(5-methylfuran-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(5-methylfuran-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-(5-methyl-2-furyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.694122
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2567794
• LogD (pH = 7.4): 2.2567794
• Log P: 2.2567794
• 摩尔折射率: 100.9964 cm^3
• 极化性: 38.700417 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.6
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6