3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 490880
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1(=O)C(O)(CNCc2cc(nc(c2)C)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1cc(CNCC2(O)CCCN(C2=O)CCCc2ccccc2)cc(n1)C
• InChI: InChI=1S/C23H31N3O2/c1-18-14-21(15-19(2)25-18)16-24-17-23(28)11-7-13-26(22(23)27)12-6-10-20-8-4-3-5-9-20/h3-5,8-9,14-15,24,28H,6-7,10-13,16-17H2,1-2H3
• InChIKey: HMXPXGCEWLVCON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4519205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68073946
• LogD (pH = 7.4): 1.0216532
• Log P: 2.156368
• 摩尔折射率: 111.5442 cm^3
• 极化性: 43.5966 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: 2.68
• LOG S: -2.97
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8