N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

• ChemBase编号: 364330
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: C(=O)(NC(c1cc(c(cc1)OC)F)C)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)NC(c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C18H27FN2O3/c1-13(15-4-5-17(24-3)16(19)12-15)20-18(22)14-6-8-21(9-7-14)10-11-23-2/h4-5,12-14H,6-11H2,1-3H3,(H,20,22)
• InChIKey: KMUZHRQAYCWFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
• 别名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.768549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.32879
• LogD (pH = 7.4): 0.3462201
• Log P: 1.7591169
• 摩尔折射率: 91.8434 cm^3
• 极化性: 35.476948 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7