1-[(4-fluorophenyl)methyl]-3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 655357
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1cccc(c1)F
• InChI: InChI=1S/C20H22F2N2O2/c21-17-7-5-15(6-8-17)13-24-10-2-9-20(26,19(24)25)14-23-12-16-3-1-4-18(22)11-16/h1,3-8,11,23,26H,2,9-10,12-14H2
• InChIKey: HNWZSJGCQXLXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-{[(3-fluorobenzyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4503355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12623775
• LogD (pH = 7.4): 1.5534745
• Log P: 2.663474
• 摩尔折射率: 95.5949 cm^3
• 极化性: 36.618603 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: 3.29
• LOG S: -4.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6