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

• ChemBase编号: 854934
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C20H30FN3O2/c1-22(13-16-5-2-3-7-19(16)21)15-20(26)23-11-8-17(9-12-23)24-10-4-6-18(25)14-24/h2-3,5,7,17-18,25H,4,6,8-15H2,1H3
• InChIKey: ZGYUDOFUWWSVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-[N-(2-fluorobenzyl)-N-methylglycyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.167187
• LogD (pH = 7.4): -0.8328426
• Log P: 0.978006
• 摩尔折射率: 101.4719 cm^3
• 极化性: 39.190086 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: 2.0
• LOG S: -3.56
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5