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

• ChemBase编号: 822867
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1c(c2c(o1)cccc2)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C23H25FN2O3/c1-16-19-5-2-3-6-20(19)29-21(16)13-25-15-23(28)11-4-12-26(22(23)27)14-17-7-9-18(24)10-8-17/h2-3,5-10,25,28H,4,11-15H2,1H3
• InChIKey: VTYMUADIIXAGGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7037721
• LogD (pH = 7.4): 2.4352126
• Log P: 3.1133182
• 摩尔折射率: 109.1383 cm^3
• 极化性: 43.063168 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.9
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6