3-hydroxy-3-({[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 422552
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCc1ncnn1C
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ncnn1C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)18-7-5-17(6-8-18)13-26-12-4-10-21(28,20(26)27)14-22-11-9-19-23-15-24-25(19)3/h5-8,15-16,22,28H,4,9-14H2,1-3H3
• InChIKey: IUSQMMOJUMQHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-(1-methyl-1H-1,2,4-triazol-5-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-(2-methyl-1,2,4-triazol-3-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-({[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2575282
• LogD (pH = 7.4): 0.3361169
• Log P: 1.674599
• 摩尔折射率: 121.4568 cm^3
• 极化性: 42.176155 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: 1.09
• LOG S: -2.94
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8