ethyl 2-({1-[4-({[2-(3-fluorophenyl)ethyl]carbamoyl}methyl)phenyl]piperidin-4-yl}(methyl)amino)acetate

• ChemBase编号: 454247
• 分子式: C26H34FN3O3
• 平均质量: 455.5648632
• 单一同位素质量: 455.25842018
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(N(CC(=O)OCC)C)CC1
• Canonical SMILES: CCOC(=O)CN(C1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1cccc(c1)F)C
• InChI: InChI=1S/C26H34FN3O3/c1-3-33-26(32)19-29(2)23-12-15-30(16-13-23)24-9-7-21(8-10-24)18-25(31)28-14-11-20-5-4-6-22(27)17-20/h4-10,17,23H,3,11-16,18-19H2,1-2H3,(H,28,31)
• InChIKey: JAWKEIPWPRQUQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({1-[4-({[2-(3-fluorophenyl)ethyl]carbamoyl}methyl)phenyl]piperidin-4-yl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({1-[4-({[2-(3-fluorophenyl)ethyl]carbamoyl}methyl)phenyl]piperidin-4-yl}(methyl)amino)acetate
• 别名: ethyl N-{1-[4-(2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxoethyl)phenyl]-4-piperidinyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 15.192434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5798779
• LogD (pH = 7.4): 3.0821745
• Log P: 3.2990992
• 摩尔折射率: 129.1505 cm^3
• 极化性: 49.267525 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.69
• LOG S: -6.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9