1-[(2,3-dimethoxyphenyl)methyl]-3-{[(2-fluoroethyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 641335
• 分子式: C17H25FN2O4
• 平均质量: 340.3898032
• 单一同位素质量: 340.17983551
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCCF
• Canonical SMILES: FCCNCC1(O)CCCN(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H25FN2O4/c1-23-14-6-3-5-13(15(14)24-2)11-20-10-4-7-17(22,16(20)21)12-19-9-8-18/h3,5-6,19,22H,4,7-12H2,1-2H3
• InChIKey: VWFVVTLLXWREJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-{[(2-fluoroethyl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-{[(2-fluoroethyl)amino]methyl}-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-{[(2-fluoroethyl)amino]methyl}-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7574867
• LogD (pH = 7.4): -0.039642848
• Log P: 0.53924435
• 摩尔折射率: 88.0761 cm^3
• 极化性: 34.31377 Å^3
• 极化表面积: 71.03 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: 0.19
• LOG S: -3.15
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7