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

• ChemBase编号: 822241
• 分子式: C15H21FN2O
• 平均质量: 264.3384432
• 单一同位素质量: 264.16379152
• SMILES: N1(C(=O)CN)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: NCC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C15H21FN2O/c16-14-7-5-12(6-8-14)3-4-13-2-1-9-18(11-13)15(19)10-17/h5-8,13H,1-4,9-11,17H2
• InChIKey: JHWQRWIWEIUTPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.61400837
• LogD (pH = 7.4): 1.0700754
• Log P: 1.8739161
• 摩尔折射率: 73.746 cm^3
• 极化性: 28.48563 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.27
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4