3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 461335
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(=O)C(O)(CNCc2nc(ccc2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-18-8-5-12-20(24-18)16-23-17-22(27)13-7-15-25(21(22)26)14-6-11-19-9-3-2-4-10-19/h2-5,8-10,12,23,27H,6-7,11,13-17H2,1H3
• InChIKey: BIUDXSLJPFEJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.045735743
• LogD (pH = 7.4): 1.7027344
• Log P: 2.1064699
• 摩尔折射率: 106.4305 cm^3
• 极化性: 41.83153 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.22
• LOG S: -2.48
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8