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

• ChemBase编号: 359997
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCC(CC1)CO)O
• Canonical SMILES: OCC1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C19H34N2O3/c22-14-17-7-11-20(12-8-17)15-19(24)9-4-10-21(18(19)23)13-16-5-2-1-3-6-16/h16-17,22,24H,1-15H2
• InChIKey: VRARAJVXOSVCBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0768182
• LogD (pH = 7.4): -0.5770678
• Log P: 1.2051156
• 摩尔折射率: 95.5189 cm^3
• 极化性: 37.515747 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: 2.1
• LOG S: -2.28
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5