1-(cyclobutylmethyl)-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 431656
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCC1)CC1CCC1
• InChI: InChI=1S/C15H26N2O3/c18-14-15(19,12-16-7-9-20-10-8-16)5-2-6-17(14)11-13-3-1-4-13/h13,19H,1-12H2
• InChIKey: QWDXSQJNWFPPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-(4-morpholinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4308299
• LogD (pH = 7.4): 0.086571865
• Log P: 0.31881747
• 摩尔折射率: 76.8491 cm^3
• 极化性: 30.236525 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.37
• LOG S: -0.89
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4