3-[(diethylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 418441
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(CC)CC)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)CC
• InChI: InChI=1S/C18H28N2O2/c1-4-19(5-2)14-18(22)10-7-11-20(17(18)21)13-16-9-6-8-15(3)12-16/h6,8-9,12,22H,4-5,7,10-11,13-14H2,1-3H3
• InChIKey: XSBKDVDRTAIRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(diethylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(diethylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-[(diethylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1141498
• LogD (pH = 7.4): 0.1924794
• Log P: 2.2636824
• 摩尔折射率: 90.3826 cm^3
• 极化性: 34.97431 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: 3.23
• LOG S: -1.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3