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

• ChemBase编号: 332125
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)18-7-5-17(6-8-18)13-23-12-4-9-20(26,19(23)25)14-21-10-11-22-16(3)24/h5-8,15,21,26H,4,9-14H2,1-3H3,(H,22,24)
• InChIKey: CNYIPCIWNZQEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450712
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9135224
• LogD (pH = 7.4): -0.25450793
• Log P: 0.9204691
• 摩尔折射率: 102.1339 cm^3
• 极化性: 39.86434 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.51
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8