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

• ChemBase编号: 520260
• 分子式: C17H26FN3O3
• 平均质量: 339.4050432
• 单一同位素质量: 339.19581993
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCNC
• Canonical SMILES: CNCCNCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C17H26FN3O3/c1-19-7-8-20-12-17(23)6-3-9-21(16(17)22)11-13-10-14(24-2)4-5-15(13)18/h4-5,10,19-20,23H,3,6-9,11-12H2,1-2H3
• InChIKey: BYHIZJMIPIOWRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451454
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6436841
• LogD (pH = 7.4): -1.9040035
• Log P: 0.2742244
• 摩尔折射率: 89.9535 cm^3
• 极化性: 35.101566 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 0.01
• LOG S: -2.99
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 8