N-[2-(4-fluorophenyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 405783
• 分子式: C27H35FN2O3
• 平均质量: 454.5768032
• 单一同位素质量: 454.26317121
• SMILES: N(C(C1CCN(Cc2c(OCC=C)cccc2)CC1)Cc1ccc(F)cc1)(C(=O)COC)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)COC)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H35FN2O3/c1-4-17-33-26-8-6-5-7-23(26)19-30-15-13-22(14-16-30)25(29(2)27(31)20-32-3)18-21-9-11-24(28)12-10-21/h4-12,22,25H,1,13-20H2,2-3H3
• InChIKey: FBMOBEMNWFAPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• 别名: N-[1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-2-(4-fluorophenyl)ethyl]-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.831573
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4682683
• LogD (pH = 7.4): 3.2351272
• Log P: 4.2440042
• 摩尔折射率: 130.4745 cm^3
• 极化性: 50.32389 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -2.42
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10