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

• ChemBase编号: 825165
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: C1(=O)C(CNC2CCN(c3ccc(cc3)F)CC2)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O3/c1-27-14-13-24-10-2-9-20(26,19(24)25)15-22-17-7-11-23(12-8-17)18-5-3-16(21)4-6-18/h3-6,17,22,26H,2,7-15H2,1H3
• InChIKey: PYSBIFCCCVWHQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.206702
• LogD (pH = 7.4): -0.9871082
• Log P: 0.9427768
• 摩尔折射率: 103.1464 cm^3
• 极化性: 39.53083 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.23
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6