1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 526783
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C(=O)(C1CN(C(=O)CC1)CCc1cc(F)ccc1)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C(C)C
• InChI: InChI=1S/C19H27FN2O3/c1-14(2)22(10-11-23)19(25)16-6-7-18(24)21(13-16)9-8-15-4-3-5-17(20)12-15/h3-5,12,14,16,23H,6-11,13H2,1-2H3
• InChIKey: AMLGVIUMVUUUFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-N-isopropyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-N-isopropyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3468136
• LogD (pH = 7.4): 1.3468142
• Log P: 1.3468142
• 摩尔折射率: 94.5008 cm^3
• 极化性: 36.267673 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6