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

• ChemBase编号: 544953
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCc1c(nccc1)N
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1cccnc1N
• InChI: InChI=1S/C20H26N4O3/c1-27-17-7-2-5-15(11-17)13-24-10-4-8-20(26,19(24)25)14-22-12-16-6-3-9-23-18(16)21/h2-3,5-7,9,11,22,26H,4,8,10,12-14H2,1H3,(H2,21,23)
• InChIKey: ODQWDYLAJVSGSN-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-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4498625
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.849923
• LogD (pH = 7.4): -0.019696513
• Log P: 0.76825815
• 摩尔折射率: 104.4823 cm^3
• 极化性: 40.037643 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: 0.64
• LOG S: -2.45
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 7