3-hydroxy-3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 452065
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCC(CC1)CO)O
• Canonical SMILES: OCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-4-2-5-18(12-16)13-22-9-3-8-20(25,19(22)24)15-21-10-6-17(14-23)7-11-21/h2,4-5,12,17,23,25H,3,6-11,13-15H2,1H3
• InChIKey: NXQLBELGIUDYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-{[4-(hydroxymethyl)-1-piperidinyl]methyl}-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.445091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9605427
• LogD (pH = 7.4): -0.47153926
• Log P: 1.3287268
• 摩尔折射率: 99.4277 cm^3
• 极化性: 38.546124 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.66
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5