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

• ChemBase编号: 708537
• 分子式: C25H33FN2O
• 平均质量: 396.5407232
• 单一同位素质量: 396.25769191
• SMILES: N1(CC(CN(Cc2cc(C(=O)C)ccc2)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H33FN2O/c1-3-27(17-22-8-4-10-24(15-22)20(2)29)18-23-9-6-13-28(19-23)14-12-21-7-5-11-25(26)16-21/h4-5,7-8,10-11,15-16,23H,3,6,9,12-14,17-19H2,1-2H3
• InChIKey: BWWLSGSZQIRPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16032535
• LogD (pH = 7.4): 2.7481942
• Log P: 4.513898
• 摩尔折射率: 119.5064 cm^3
• 极化性: 45.82064 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8