[(3R,5S)-1-(1H-imidazol-4-ylmethyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 663267
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: N1(Cc2nc[nH]c2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@@H](CN(C1)Cc1c[nH]cn1)CN1CCOCC1
• InChI: InChI=1S/C15H26N4O2/c20-11-14-5-13(7-18-1-3-21-4-2-18)8-19(9-14)10-15-6-16-12-17-15/h6,12-14,20H,1-5,7-11H2,(H,16,17)/t13-,14-/m1/s1
• InChIKey: BBTYWSXIXNXSIP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-1-(1H-imidazol-4-ylmethyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-1-(1H-imidazol-4-ylmethyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5S*)-1-(1H-imidazol-4-ylmethyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.907346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0653653
• LogD (pH = 7.4): -1.7391644
• Log P: -0.84204143
• 摩尔折射率: 82.5796 cm^3
• 极化性: 32.151386 Å^3
• 极化表面积: 64.62 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: -1.67
• LOG S: 0.51
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 5