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

• ChemBase编号: 622273
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CC)C)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-5-20(4)14-19(23)11-6-12-21(18(19)22)13-16-7-9-17(10-8-16)15(2)3/h7-10,15,23H,5-6,11-14H2,1-4H3
• InChIKey: PCHZLYRJOBXIMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6533724
• LogD (pH = 7.4): 0.83175963
• Log P: 2.6384623
• 摩尔折射率: 94.7836 cm^3
• 极化性: 36.8161 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: 3.63
• LOG S: -2.64
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4