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

• ChemBase编号: 819160
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H26FN3O/c1-14(23)21-11-8-18(9-12-21)22-10-2-3-17(13-22)20-16-6-4-15(19)5-7-16/h4-7,17-18,20H,2-3,8-13H2,1H3
• InChIKey: HITAQBUQSSEXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[(4-fluorophenyl)amino]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[(4-fluorophenyl)amino]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-N-(4-fluorophenyl)-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9030244
• LogD (pH = 7.4): -0.33816323
• Log P: 1.3266354
• 摩尔折射率: 91.4208 cm^3
• 极化性: 34.50151 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3