3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 648860
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC(CO)(CO)C)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)(CO)C
• InChI: InChI=1S/C20H32N2O4/c1-15(2)17-7-5-16(6-8-17)11-22-10-4-9-20(26,18(22)25)12-21-19(3,13-23)14-24/h5-8,15,21,23-24,26H,4,9-14H2,1-3H3
• InChIKey: ZOVQSBHYHJGWQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444732
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8738288
• LogD (pH = 7.4): -0.17351024
• Log P: 0.858746
• 摩尔折射率: 101.6333 cm^3
• 极化性: 39.89859 Å^3
• 极化表面积: 93.03 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: 5
• 质子供体: 4
• Log P: 1.33
• LOG S: -2.99
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 8