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

• ChemBase编号: 403579
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)C(O)(CNCc2c(nccc2)N)CCCN1CCc1ccccc1
• Canonical SMILES: Nc1ncccc1CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c21-18-17(8-4-11-23-18)14-22-15-20(26)10-5-12-24(19(20)25)13-9-16-6-2-1-3-7-16/h1-4,6-8,11,22,26H,5,9-10,12-15H2,(H2,21,23)
• InChIKey: OJUIHBHPXZMOLL-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-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451308
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4035975
• LogD (pH = 7.4): 0.42662904
• Log P: 1.2145907
• 摩尔折射率: 102.7741 cm^3
• 极化性: 39.359528 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: 1.22
• LOG S: -2.83
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 7