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

• ChemBase编号: 650292
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(C(=O)C(CC)CC)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)Nc1cccc(c1)F)CC
• InChI: InChI=1S/C17H25FN2O/c1-3-13(4-2)17(21)20-10-6-9-16(12-20)19-15-8-5-7-14(18)11-15/h5,7-8,11,13,16,19H,3-4,6,9-10,12H2,1-2H3
• InChIKey: AWAOSRNXPFNETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}butan-1-one
• 别名: 1-(2-ethylbutanoyl)-N-(3-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.94437
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.42543
• LogD (pH = 7.4): 3.432399
• Log P: 3.4324887
• 摩尔折射率: 84.3731 cm^3
• 极化性: 31.858635 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: 1
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.61
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5