3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 315605
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1c(nccc1)N
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cccnc1N)F
• InChI: InChI=1S/C20H25FN4O3/c1-28-16-5-6-17(21)15(10-16)12-25-9-3-7-20(27,19(25)26)13-23-11-14-4-2-8-24-18(14)22/h2,4-6,8,10,23,27H,3,7,9,11-13H2,1H3,(H2,22,24)
• InChIKey: AKAPFDOZDOCVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449834
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7072212
• LogD (pH = 7.4): 0.12300542
• Log P: 0.9109601
• 摩尔折射率: 104.6987 cm^3
• 极化性: 39.730774 Å^3
• 极化表面积: 100.71 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: 0.77
• LOG S: -2.69
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 7