N-(1-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-1-oxopentan-2-yl)acetamide

• ChemBase编号: 396618
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1nc(cn1CC1CCN(C(=O)C(NC(=O)C)CCC)CC1)C1CCCC1
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCC1)NC(=O)C
• InChI: InChI=1S/C20H33N5O2/c1-3-6-18(21-15(2)26)20(27)24-11-9-16(10-12-24)13-25-14-19(22-23-25)17-7-4-5-8-17/h14,16-18H,3-13H2,1-2H3,(H,21,26)
• InChIKey: LFASIUOCESNPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-1-oxopentan-2-yl)acetamide
• IUPAC传统名: N-(1-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-1-oxopentan-2-yl)acetamide
• 别名: N-[1-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.663954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.965403
• LogD (pH = 7.4): 1.9654049
• Log P: 1.965407
• 摩尔折射率: 115.4738 cm^3
• 极化性: 40.23095 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.66
• LOG S: -3.36
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7