3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 853077
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1c(nccc1)N
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccnc1N)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)18-8-6-17(7-9-18)14-26-12-4-10-22(28,21(26)27)15-24-13-19-5-3-11-25-20(19)23/h3,5-9,11,16,24,28H,4,10,12-15H2,1-2H3,(H2,23,25)
• InChIKey: RYYULDRPZONHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449863
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.44724265
• LogD (pH = 7.4): 1.3829839
• Log P: 2.1709385
• 摩尔折射率: 112.2099 cm^3
• 极化性: 42.962543 Å^3
• 极化表面积: 91.48 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: 4
• 质子供体: 3
• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 7