N-[(3S,4R)-1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 549639
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(nnn(c1)C1CCNCC1)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C17H28N6O2/c1-3-4-13-9-22(10-15(13)19-12(2)24)17(25)16-11-23(21-20-16)14-5-7-18-8-6-14/h11,13-15,18H,3-10H2,1-2H3,(H,19,24)/t13-,15-/m1/s1
• InChIKey: GNEWRDAYUSLOAK-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[1-(piperidin-4-yl)-1,2,3-triazole-4-carbonyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[1-(4-piperidinyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.204459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5379474
• LogD (pH = 7.4): -2.9220505
• Log P: -0.3136435
• 摩尔折射率: 105.5532 cm^3
• 极化性: 36.130142 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.7
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5