(3S,4S)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 837861
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(n(cnc1)C1CCCC1)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C15H25N3O2/c1-15(20)6-7-17(10-14(15)19)9-13-8-16-11-18(13)12-4-2-3-5-12/h8,11-12,14,19-20H,2-7,9-10H2,1H3/t14-,15-/m0/s1
• InChIKey: PJBLINDHXDILEX-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[(3-cyclopentylimidazol-4-yl)methyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5173807
• LogD (pH = 7.4): -0.09970719
• Log P: 0.2028932
• 摩尔折射率: 78.2025 cm^3
• 极化性: 30.470644 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -0.21
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3