3-[(ethylamino)methyl]-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 835295
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCC
• Canonical SMILES: CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H28N2O2/c1-4-19-13-18(22)10-5-11-20(17(18)21)12-15-6-8-16(9-7-15)14(2)3/h6-9,14,19,22H,4-5,10-13H2,1-3H3
• InChIKey: BMQPIEQJZNSSNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(ethylamino)methyl]-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-[(ethylamino)methyl]-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-[(ethylamino)methyl]-3-hydroxy-1-(4-isopropylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.455624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.88240945
• LogD (pH = 7.4): 0.36122704
• Log P: 2.2554142
• 摩尔折射率: 89.4889 cm^3
• 极化性: 34.972588 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.04
• LOG S: -3.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3