1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methylphenyl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 689126
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-7-5-8-16(11-15)12-20-13-19(23)9-6-10-21(17(19)22)14-18(2,3)4/h5,7-8,11,20,23H,6,9-10,12-14H2,1-4H3
• InChIKey: LZVFYHACNQXOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methylphenyl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methylphenyl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(3-methylbenzyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.452426
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.15511432
• LogD (pH = 7.4): 1.4272821
• Log P: 2.7893226
• 摩尔折射率: 93.733 cm^3
• 极化性: 36.817932 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -3.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6