3-({[(3-chlorophenyl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 556462
• 分子式: C20H22ClFN2O2
• 平均质量: 376.8522832
• 单一同位素质量: 376.13538385
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C20H22ClFN2O2/c21-17-7-3-5-15(11-17)12-23-14-20(26)9-4-10-24(19(20)25)13-16-6-1-2-8-18(16)22/h1-3,5-8,11,23,26H,4,9-10,12-14H2
• InChIKey: BFAAURURNDLRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-chlorophenyl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(3-chlorophenyl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(3-chlorobenzyl)amino]methyl}-1-(2-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28260648
• LogD (pH = 7.4): 1.9372514
• Log P: 3.124817
• 摩尔折射率: 100.1833 cm^3
• 极化性: 38.8122 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.86
• LOG S: -4.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6