3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 618862
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1nc2c([nH]1)cccc2)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H30N4O2/c1-19(2,3)13-24-11-7-10-20(26,18(24)25)14-23(4)12-17-21-15-8-5-6-9-16(15)22-17/h5-6,8-9,26H,7,10-14H2,1-4H3,(H,21,22)
• InChIKey: UJKCCUOYOVIWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.435657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16891034
• LogD (pH = 7.4): 1.7384247
• Log P: 2.0183737
• 摩尔折射率: 102.224 cm^3
• 极化性: 41.213867 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -2.15
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6