4-(3-hydroxy-3-methylbutyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}benzamide

• ChemBase编号: 493187
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C2(CNC(=O)c3ccc(cc3)CCC(O)(C)C)CCCC2)CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C22H34N2O3/c1-21(2,26)12-9-18-5-7-19(8-6-18)20(25)23-17-22(10-3-4-11-22)24-13-15-27-16-14-24/h5-8,26H,3-4,9-17H2,1-2H3,(H,23,25)
• InChIKey: SXAMWPWTBLAJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.966987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2072662
• LogD (pH = 7.4): 2.6208081
• Log P: 2.7892087
• 摩尔折射率: 108.6584 cm^3
• 极化性: 42.085003 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7