4-(4-fluorophenyl)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}butan-1-one

• ChemBase编号: 348670
• 分子式: C24H31FN2O
• 平均质量: 382.5141432
• 单一同位素质量: 382.24204184
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCCc1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C24H31FN2O/c1-26(18-16-20-7-3-2-4-8-20)23-10-6-17-27(19-23)24(28)11-5-9-21-12-14-22(25)15-13-21/h2-4,7-8,12-15,23H,5-6,9-11,16-19H2,1H3
• InChIKey: WYYWVFUISMIONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(4-fluorophenyl)butanoyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5918491
• LogD (pH = 7.4): 3.1962528
• Log P: 4.7805862
• 摩尔折射率: 112.9975 cm^3
• 极化性: 43.604446 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8