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

• ChemBase编号: 608750
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1nc(cn1CCNCC1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)O)C
• Canonical SMILES: Cc1nnn(c1)CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)19-7-5-18(6-8-19)14-25-11-4-9-21(28,20(25)27)15-22-10-12-26-13-17(3)23-24-26/h5-8,13,16,22,28H,4,9-12,14-15H2,1-3H3
• InChIKey: LPRGQQVFUQBQGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0933294
• LogD (pH = 7.4): 0.46220583
• Log P: 1.8786815
• 摩尔折射率: 120.6812 cm^3
• 极化性: 42.184788 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.53
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8