(2S)-1-({1-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 334925
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1n(cc(n1)CN1[C@H](C(=O)N)CCC1)C1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nnn(c1)C1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C17H28N6O2/c1-12(2)17(25)21-8-5-14(6-9-21)23-11-13(19-20-23)10-22-7-3-4-15(22)16(18)24/h11-12,14-15H,3-10H2,1-2H3,(H2,18,24)/t15-/m0/s1
• InChIKey: NQJUTVCWVNPHKW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({1-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({1-[1-(2-methylpropanoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S)-1-{[1-(1-isobutyrylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.552941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6159326
• LogD (pH = 7.4): -0.18054858
• Log P: -0.17088427
• 摩尔折射率: 105.4557 cm^3
• 极化性: 36.40427 Å^3
• 极化表面积: 97.35 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: 1
• Log P: -1.73
• LOG S: -1.57
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5