3-({[(5-fluoro-1H-indol-2-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 752944
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1[nH]c2c(c1)cc(cc2)F
• InChI: InChI=1S/C22H23F2N3O2/c23-17-4-2-15(3-5-17)13-27-9-1-8-22(29,21(27)28)14-25-12-19-11-16-10-18(24)6-7-20(16)26-19/h2-7,10-11,25-26,29H,1,8-9,12-14H2
• InChIKey: BOBSZHBASJFVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-fluoro-1H-indol-2-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(5-fluoro-1H-indol-2-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-({[(5-fluoro-1H-indol-2-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449813
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.012151084
• LogD (pH = 7.4): 1.698723
• Log P: 2.6822371
• 摩尔折射率: 106.5589 cm^3
• 极化性: 41.789345 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.44
• LOG S: -4.2
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6