1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylamino)ethan-1-one

• ChemBase编号: 621829
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: N1(C(=O)CNC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O/c1-18-11-16(20)19-10-2-3-14(12-19)5-4-13-6-8-15(17)9-7-13/h6-9,14,18H,2-5,10-12H2,1H3
• InChIKey: SHVCEUVOZYVBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: (2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.66940737
• LogD (pH = 7.4): 0.8820576
• Log P: 2.3064966
• 摩尔折射率: 78.5206 cm^3
• 极化性: 30.324615 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.74
• LOG S: -3.57
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5