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

• ChemBase编号: 747679
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC(CO)CO)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)CO
• InChI: InChI=1S/C19H30N2O4/c1-14(2)16-6-4-15(5-7-16)10-21-9-3-8-19(25,18(21)24)13-20-17(11-22)12-23/h4-7,14,17,20,22-23,25H,3,8-13H2,1-2H3
• InChIKey: AWGSVONOIJGNRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447639
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.0917954
• LogD (pH = 7.4): -0.3753546
• Log P: 0.57816935
• 摩尔折射率: 96.9951 cm^3
• 极化性: 38.059875 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: 0.98
• LOG S: -2.59
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 8