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

• ChemBase编号: 511262
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCc1oc(cc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCc1ccc(o1)C)F
• InChI: InChI=1S/C21H27FN2O4/c1-15-4-5-17(28-15)8-10-23-14-21(26)9-3-11-24(20(21)25)13-16-12-18(27-2)6-7-19(16)22/h4-7,12,23,26H,3,8-11,13-14H2,1-2H3
• InChIKey: JVCPBVQDLJGNML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2719805
• LogD (pH = 7.4): 0.30072865
• Log P: 1.6828686
• 摩尔折射率: 104.2477 cm^3
• 极化性: 39.8947 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.72
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8