methyl 5-[4-(3-fluorophenoxy)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 790452
• 分子式: C17H22FNO4
• 平均质量: 323.3592832
• 单一同位素质量: 323.15328641
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C17H22FNO4/c1-22-17(21)7-3-6-16(20)19-10-8-14(9-11-19)23-15-5-2-4-13(18)12-15/h2,4-5,12,14H,3,6-11H2,1H3
• InChIKey: PLIPOKFUYUEODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(3-fluorophenoxy)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[4-(3-fluorophenoxy)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[4-(3-fluorophenoxy)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6273023
• LogD (pH = 7.4): 1.6273024
• Log P: 1.6273024
• 摩尔折射率: 82.7233 cm^3
• 极化性: 32.235493 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 2.5
• LOG S: -3.69
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7