N-ethyl-1-[(2-fluorophenyl)methyl]-N-(4-hydroxybutyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 546232
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCC(C(=O)N(CC)CCCCO)C1)Cc1c(F)cccc1
• Canonical SMILES: OCCCCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1F)CC
• InChI: InChI=1S/C19H27FN2O3/c1-2-21(11-5-6-12-23)19(25)16-9-10-18(24)22(14-16)13-15-7-3-4-8-17(15)20/h3-4,7-8,16,23H,2,5-6,9-14H2,1H3
• InChIKey: RDXKVTNTBVFLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(2-fluorophenyl)methyl]-N-(4-hydroxybutyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(2-fluorophenyl)methyl]-N-(4-hydroxybutyl)-6-oxopiperidine-3-carboxamide
• 别名: N-ethyl-1-(2-fluorobenzyl)-N-(4-hydroxybutyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2188997
• LogD (pH = 7.4): 1.2189003
• Log P: 1.2189003
• 摩尔折射率: 94.837 cm^3
• 极化性: 36.26554 Å^3
• 极化表面积: 60.85 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: 1.04
• LOG S: -2.64
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8