3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 770756
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H29FN2O2/c1-17(2)20-9-7-18(8-10-20)15-26-12-4-11-23(28,22(26)27)16-25-14-19-5-3-6-21(24)13-19/h3,5-10,13,17,25,28H,4,11-12,14-16H2,1-2H3
• InChIKey: MRSMPUWUYMVARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-{[(3-fluorobenzyl)amino]methyl}-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

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): 0.97606945
• LogD (pH = 7.4): 2.6557817
• Log P: 3.7657814
• 摩尔折射率: 109.5693 cm^3
• 极化性: 42.369564 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7