3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 648494
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c1-16-5-2-7-18(11-16)14-24-10-4-9-21(26,20(24)25)15-23-13-17-6-3-8-19(22)12-17/h2-3,5-8,11-12,23,26H,4,9-10,13-15H2,1H3
• InChIKey: BMIDHZXSQHAFJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2444817
• LogD (pH = 7.4): 1.9241941
• Log P: 3.0341935
• 摩尔折射率: 100.4197 cm^3
• 极化性: 38.689808 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: 3.65
• LOG S: -4.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6