N-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 501420
• 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)NCCCOCC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCOCCCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H27FN2O3/c1-2-25-12-4-10-21-19(24)16-7-8-18(23)22(14-16)11-9-15-5-3-6-17(20)13-15/h3,5-6,13,16H,2,4,7-12,14H2,1H3,(H,21,24)
• InChIKey: IHQVASHVLDTIKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.083987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4096491
• LogD (pH = 7.4): 1.4096493
• Log P: 1.4096493
• 摩尔折射率: 94.8019 cm^3
• 极化性: 36.337982 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7