2-ethyl-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 381475
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O/c1-2-20-14-18(11-12-23-20)21(25)24-13-3-4-17(15-24)6-5-16-7-9-19(22)10-8-16/h7-12,14,17H,2-6,13,15H2,1H3
• InChIKey: UPXZFGYBGIMECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-ethyl-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-ethyl-4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.256339
• LogD (pH = 7.4): 4.266325
• Log P: 4.266454
• 摩尔折射率: 98.1183 cm^3
• 极化性: 37.19747 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.83
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5