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

• ChemBase编号: 694453
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-14(2)16-8-6-15(7-9-16)12-20-11-5-10-18(22,17(20)21)13-19(3)4/h6-9,14,22H,5,10-13H2,1-4H3
• InChIKey: UDGKQUWGFMTIJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8840162
• LogD (pH = 7.4): 0.739461
• Log P: 2.2816541
• 摩尔折射率: 90.035 cm^3
• 极化性: 34.972588 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3