N-ethyl-3-[2-(3-fluorophenyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 831192
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: N1(C(=O)NCC)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C16H23FN2O/c1-2-18-16(20)19-10-4-6-14(12-19)9-8-13-5-3-7-15(17)11-13/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,18,20)
• InChIKey: SMNDCQHPJQYAAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841497
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0449843
• LogD (pH = 7.4): 3.0449846
• Log P: 3.0449846
• 摩尔折射率: 78.7083 cm^3
• 极化性: 29.939545 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.95
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3