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

• ChemBase编号: 746799
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC(CO)CO)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1cccc(c1)C)CO
• InChI: InChI=1S/C17H26N2O4/c1-13-4-2-5-14(8-13)9-19-7-3-6-17(23,16(19)22)12-18-15(10-20)11-21/h2,4-5,8,15,18,20-21,23H,3,6-7,9-12H2,1H3
• InChIKey: ZPVMKKXHYPYLRC-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-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-1-(3-methylbenzyl)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): -2.8233833
• LogD (pH = 7.4): -1.1069423
• Log P: -0.15341842
• 摩尔折射率: 87.8455 cm^3
• 极化性: 34.386414 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.1
• LOG S: -2.95
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7