3-hydroxy-3-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 509845
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CC1(CC1)CO)C)O
• Canonical SMILES: OCC1(CC1)CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)19-7-5-18(6-8-19)13-24-12-4-9-22(27,20(24)26)15-23(3)14-21(16-25)10-11-21/h5-8,17,25,27H,4,9-16H2,1-3H3
• InChIKey: CHMJINHGXFRZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-{[{[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino]methyl}-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0469272
• LogD (pH = 7.4): 0.5412667
• Log P: 2.1594613
• 摩尔折射率: 108.1498 cm^3
• 极化性: 42.227184 Å^3
• 极化表面积: 64.01 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: 1.84
• LOG S: -3.5
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8