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

• ChemBase编号: 613390
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC1(CC1)CC(C)C)O
• Canonical SMILES: CC(CC1(NCC2(O)CCCN(C2=O)Cc2cccc(c2)C)CC1)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)13-20(9-10-20)22-15-21(25)8-5-11-23(19(21)24)14-18-7-4-6-17(3)12-18/h4,6-7,12,16,22,25H,5,8-11,13-15H2,1-3H3
• InChIKey: AWKBEGZYODWIJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.32

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.454724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.028148007
• LogD (pH = 7.4): 1.2673093
• Log P: 3.16727
• 摩尔折射率: 101.1137 cm^3
• 极化性: 39.77287 Å^3
• 极化表面积: 52.57 Å^2