3-hydroxy-3-({[(4-methylpyridin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 579166
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(=O)C(O)(CNCc2nccc(c2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1ccnc(c1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-18-10-12-24-20(15-18)16-23-17-22(27)11-6-14-25(21(22)26)13-5-9-19-7-3-2-4-8-19/h2-4,7-8,10,12,15,23,27H,5-6,9,11,13-14,16-17H2,1H3
• InChIKey: JZZPXCXEXPKHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(4-methylpyridin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(4-methylpyridin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(4-methylpyridin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44577917
• LogD (pH = 7.4): 2.0948887
• Log P: 2.488521
• 摩尔折射率: 106.8802 cm^3
• 极化性: 41.8297 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