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

• ChemBase编号: 496498
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC1(CC1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC1(CC1)C(C)C)F
• InChI: InChI=1S/C21H31FN2O3/c1-15(2)20(8-9-20)13-23-14-21(26)7-4-10-24(19(21)25)12-16-11-17(27-3)5-6-18(16)22/h5-6,11,15,23,26H,4,7-10,12-14H2,1-3H3
• InChIKey: HNLWWNZHSVFRJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64932305
• LogD (pH = 7.4): 0.41713622
• Log P: 2.5287938
• 摩尔折射率: 102.7188 cm^3
• 极化性: 40.192657 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.21
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8