1-(cyclohexylmethyl)-5-(4-hydroxypiperidine-1-carbonyl)piperidin-2-one

• ChemBase编号: 605257
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)O)C1)CC1CCCCC1
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H30N2O3/c21-16-8-10-19(11-9-16)18(23)15-6-7-17(22)20(13-15)12-14-4-2-1-3-5-14/h14-16,21H,1-13H2
• InChIKey: VPXILRPLVKSPSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(4-hydroxypiperidine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(4-hydroxypiperidine-1-carbonyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-[(4-hydroxy-1-piperidinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.540039
• LogD (pH = 7.4): 0.5400398
• Log P: 0.5400398
• 摩尔折射率: 88.9264 cm^3
• 极化性: 34.749237 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3