N-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 857018
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCOCC)Cc1cc(F)ccc1
• Canonical SMILES: CCOCCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H25FN2O3/c1-2-24-10-4-9-20-18(23)15-7-8-17(22)21(13-15)12-14-5-3-6-16(19)11-14/h3,5-6,11,15H,2,4,7-10,12-13H2,1H3,(H,20,23)
• InChIKey: GVYZOBWWIVWPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(3-ethoxypropyl)-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.057237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1209879
• LogD (pH = 7.4): 1.1209881
• Log P: 1.1209881
• 摩尔折射率: 90.0469 cm^3
• 极化性: 34.50289 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.23
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6