N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methylphenyl)acetamide

• ChemBase编号: 410753
• 分子式: C24H31FN2O
• 平均质量: 382.5141432
• 单一同位素质量: 382.24204184
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C24H31FN2O/c1-19-5-3-7-22(15-19)17-24(28)26(2)18-21-10-13-27(14-11-21)12-9-20-6-4-8-23(25)16-20/h3-8,15-16,21H,9-14,17-18H2,1-2H3
• InChIKey: FXQAYXPTHDVNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methylphenyl)acetamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4788865
• LogD (pH = 7.4): 3.2172363
• Log P: 4.408068
• 摩尔折射率: 113.8755 cm^3
• 极化性: 43.525185 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.99
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7