2-cyclopentyl-N-{3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-2-phenylacetamide

• ChemBase编号: 600243
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(nnn(c1)CCCNC(=O)C(c1ccccc1)C1CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCCCn1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H31N5O3/c29-22(21(19-9-4-5-10-19)18-7-2-1-3-8-18)24-11-6-12-28-17-20(25-26-28)23(30)27-13-15-31-16-14-27/h1-3,7-8,17,19,21H,4-6,9-16H2,(H,24,29)
• InChIKey: JHBICBGRCVXDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-{3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}-2-phenylacetamide
• 别名: 2-cyclopentyl-N-{3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.311637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1017199
• LogD (pH = 7.4): 2.10172
• Log P: 2.10172
• 摩尔折射率: 128.9975 cm^3
• 极化性: 44.94486 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.83
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8