methyl 5-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 696191
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H26FNO3/c1-24-19(23)9-3-8-18(22)21-12-4-6-16(14-21)11-10-15-5-2-7-17(20)13-15/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3
• InChIKey: GHCDOQWVFXDBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2133713
• LogD (pH = 7.4): 3.2133715
• Log P: 3.2133715
• 摩尔折射率: 90.6497 cm^3
• 极化性: 35.11463 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.65
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7