[(3R,4R)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 853922
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H28N4O2/c26-15-19-14-25(13-18(19)12-23-9-2-1-3-10-23)21(27)17-4-6-20(7-5-17)24-11-8-22-16-24/h4-8,11,16,18-19,26H,1-3,9-10,12-15H2/t18-,19-/m1/s1
• InChIKey: LPIQYJIRHUSEEX-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(imidazol-1-yl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8696306
• LogD (pH = 7.4): -1.0182753
• Log P: 0.93901473
• 摩尔折射率: 116.891 cm^3
• 极化性: 41.190674 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.24
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5