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

• ChemBase编号: 513117
• 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(Cc1cn(nc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-23(15-19-14-22-24(2)16-19)17-21(27)11-7-13-25(20(21)26)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,16,27H,6-7,10-13,15,17H2,1-2H3
• InChIKey: CDPITQGDMNZUPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62091374
• LogD (pH = 7.4): 1.1500461
• Log P: 1.9222081
• 摩尔折射率: 118.7162 cm^3
• 极化性: 41.369976 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.66
• LOG S: -3.32
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8