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

• ChemBase编号: 781316
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-24-18-11-15(8-9-21-18)19(23)22-10-2-3-14(12-22)13-25-17-6-4-16(20)5-7-17/h4-9,11,14H,2-3,10,12-13H2,1H3
• InChIKey: WJOAAZYWVOOFHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7873971
• LogD (pH = 7.4): 2.7874224
• Log P: 2.7874227
• 摩尔折射率: 92.4694 cm^3
• 极化性: 35.068916 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.34
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5