1-(cyclohexylmethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 653470
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: OC1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O3/c21-16-7-11-19(12-8-16)14-18(23)9-4-10-20(17(18)22)13-15-5-2-1-3-6-15/h15-16,21,23H,1-14H2
• InChIKey: HMWYWIMJDQLPTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4147959
• LogD (pH = 7.4): -0.7863962
• Log P: 0.7445148
• 摩尔折射率: 90.7009 cm^3
• 极化性: 35.676945 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -1.86
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4