1-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 843032
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC1(C(=O)N)CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC1(CCCC1)C(=O)N)F
• InChI: InChI=1S/C20H28FN3O4/c1-28-15-5-6-16(21)14(11-15)12-24-10-4-9-20(27,18(24)26)13-23-19(17(22)25)7-2-3-8-19/h5-6,11,23,27H,2-4,7-10,12-13H2,1H3,(H2,22,25)
• InChIKey: LJOXEZXJXQLJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]cyclopentane-1-carboxamide
• 别名: 1-({[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.448331
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7222556
• LogD (pH = 7.4): 0.0037307893
• Log P: 0.8925175
• 摩尔折射率: 101.5889 cm^3
• 极化性: 39.62249 Å^3
• 极化表面积: 104.89 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: 3
• Log P: 0.31
• LOG S: -3.64
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 7