2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 774452
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H30FN3O2/c1-22(14-16-2-4-17(21)5-3-16)15-20(26)24-10-6-18(7-11-24)23-12-8-19(25)9-13-23/h2-5,18-19,25H,6-15H2,1H3
• InChIKey: RGUYFTKTJGEOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-[N-(4-fluorobenzyl)-N-methylglycyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.279748
• LogD (pH = 7.4): -1.3167139
• Log P: 0.52060306
• 摩尔折射率: 101.6927 cm^3
• 极化性: 39.190235 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.22
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5