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

• ChemBase编号: 667398
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O3/c21-17-18(22,15-19-11-13-23-14-12-19)8-4-9-20(17)10-7-16-5-2-1-3-6-16/h1-3,5-6,22H,4,7-15H2
• InChIKey: IMNQWCOZLJEMEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64284146
• LogD (pH = 7.4): 0.87456024
• Log P: 1.1068058
• 摩尔折射率: 89.6737 cm^3
• 极化性: 35.016346 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.94
• LOG S: -1.8
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5