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

• ChemBase编号: 645298
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C1(=O)C(O)(CNCCNC)CCCN1CCc1ccccc1
• Canonical SMILES: CNCCNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C17H27N3O2/c1-18-10-11-19-14-17(22)9-5-12-20(16(17)21)13-8-15-6-3-2-4-7-15/h2-4,6-7,18-19,22H,5,8-14H2,1H3
• InChIKey: WRLJBUWFAOJETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-(methylamino)ethyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[2-(methylamino)ethyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[2-(methylamino)ethyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452925
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.34006
• LogD (pH = 7.4): -1.6003741
• Log P: 0.57785493
• 摩尔折射率: 88.0289 cm^3
• 极化性: 34.737312 Å^3
• 极化表面积: 64.6 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: 0.46
• LOG S: -1.82
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8