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

• ChemBase编号: 759272
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)C(O)(CNCc2c(nccc2)N)CCCN1CCCc1ccccc1
• Canonical SMILES: Nc1ncccc1CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c22-19-18(10-4-12-24-19)15-23-16-21(27)11-6-14-25(20(21)26)13-5-9-17-7-2-1-3-8-17/h1-4,7-8,10,12,23,27H,5-6,9,11,13-16H2,(H2,22,24)
• InChIKey: FWVMHYBKMPBDAZ-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-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4514
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9590289
• LogD (pH = 7.4): 0.87119764
• Log P: 1.6591593
• 摩尔折射率: 107.3751 cm^3
• 极化性: 41.20181 Å^3
• 极化表面积: 91.48 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: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 8