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

• ChemBase编号: 606030
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1oc(cc1)C)Cc1c(F)cccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3/c1-14-6-8-17(26-14)10-11-22-20(25)16-7-9-19(24)23(13-16)12-15-4-2-3-5-18(15)21/h2-6,8,16H,7,9-13H2,1H3,(H,22,25)
• InChIKey: IFCCUPWZQBPCRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.700573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7954366
• LogD (pH = 7.4): 1.7954367
• Log P: 1.7954367
• 摩尔折射率: 96.408 cm^3
• 极化性: 36.508076 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: 2.42
• LOG S: -4.16
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6