3-{[cyclohexyl(methyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 750219
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(C1CCCCC1)C)O
• Canonical SMILES: CN(C1CCCCC1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-22(19-11-6-3-7-12-19)17-21(25)14-8-15-23(20(21)24)16-13-18-9-4-2-5-10-18/h2,4-5,9-10,19,25H,3,6-8,11-17H2,1H3
• InChIKey: IPQDPQAHXGLQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclohexyl(methyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-{[cyclohexyl(methyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-{[cyclohexyl(methyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.472507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33994326
• LogD (pH = 7.4): 0.5274801
• Log P: 3.1245768
• 摩尔折射率: 101.6134 cm^3
• 极化性: 39.853306 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6