(3S,4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 317310
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(ncnn1CC)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: CCn1ncnc1CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C14H25N5O/c1-2-19-14(15-11-16-19)10-17-8-12(13(20)9-17)18-6-4-3-5-7-18/h11-13,20H,2-10H2,1H3/t12-,13-/m0/s1
• InChIKey: RGMPZYDIFSDKSH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9432786
• LogD (pH = 7.4): -1.3095369
• Log P: 0.21287525
• 摩尔折射率: 90.5786 cm^3
• 极化性: 30.491047 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -0.36
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4