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

• ChemBase编号: 428648
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC(C)C)O
• Canonical SMILES: CC(NCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)17-8-6-16(7-9-17)12-21-11-5-10-19(23,18(21)22)13-20-15(3)4/h6-9,14-15,20,23H,5,10-13H2,1-4H3
• InChIKey: WEKQIEUHOVMPJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.481856
• LogD (pH = 7.4): 0.7017991
• Log P: 2.6719892
• 摩尔折射率: 93.9077 cm^3
• 极化性: 36.8161 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: 3.35
• LOG S: -3.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4