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

• ChemBase编号: 680641
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(Cc1nc(c[nH]1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C21H30N4O2/c1-17-14-22-19(23-17)15-24(2)16-21(27)11-7-13-25(20(21)26)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,27H,6-7,10-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: XFBKSZXAFCESPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.430914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06365897
• LogD (pH = 7.4): 1.421876
• Log P: 1.5804147
• 摩尔折射率: 106.6861 cm^3
• 极化性: 41.38246 Å^3
• 极化表面积: 72.46 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: 2.04
• LOG S: -3.64
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 8