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

• ChemBase编号: 604868
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1)NC(=O)C)C
• InChI: InChI=1S/C20H33N5O2/c1-14(2)12-18(21-15(3)26)20(27)24-10-8-17(9-11-24)25-13-19(22-23-25)16-6-4-5-7-16/h13-14,16-18H,4-12H2,1-3H3,(H,21,26)/t18-/m0/s1
• InChIKey: ZORAGLCYKZUMTB-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.612764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7918215
• LogD (pH = 7.4): 1.791823
• Log P: 1.7918254
• 摩尔折射率: 115.2044 cm^3
• 极化性: 40.309002 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.17
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6