1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 841984
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1oc(cc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1ccc(o1)C)F
• InChI: InChI=1S/C20H25FN2O4/c1-14-4-5-17(27-14)11-22-13-20(25)8-3-9-23(19(20)24)12-15-10-16(26-2)6-7-18(15)21/h4-7,10,22,25H,3,8-9,11-13H2,1-2H3
• InChIKey: SZNYXDZDRJXXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[(5-methyl-2-furyl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4426482
• LogD (pH = 7.4): 1.2158546
• Log P: 1.622909
• 摩尔折射率: 99.3823 cm^3
• 极化性: 38.13396 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7