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

• ChemBase编号: 750642
• 分子式: C20H36N2O3
• 平均质量: 352.51144
• 单一同位素质量: 352.27259302
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCC(CC1)COC)O
• Canonical SMILES: COCC1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C20H36N2O3/c1-25-15-18-8-12-21(13-9-18)16-20(24)10-5-11-22(19(20)23)14-17-6-3-2-4-7-17/h17-18,24H,2-16H2,1H3
• InChIKey: CFQDGPSCCMSEEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5120565
• LogD (pH = 7.4): -0.15899138
• Log P: 1.848242
• 摩尔折射率: 100.2701 cm^3
• 极化性: 39.42733 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.63
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5