2-ethyl-4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 568449
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c1-2-18-12-16(9-10-22-18)20(24)23-11-3-4-15(13-23)14-25-19-7-5-17(21)6-8-19/h5-10,12,15H,2-4,11,13-14H2,1H3
• InChIKey: WBFACELCZPBUNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.172431
• LogD (pH = 7.4): 3.1824136
• Log P: 3.1825426
• 摩尔折射率: 94.9111 cm^3
• 极化性: 36.12343 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.11
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5