3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 718194
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: [C@H]1([C@@H](CN(Cc2ncc[nH]2)CC1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H28N4O2/c21-9-1-2-14-12-19(13-16-17-4-5-18-16)6-3-15(14)20-7-10-22-11-8-20/h4-5,14-15,21H,1-3,6-13H2,(H,17,18)/t14-,15+/m1/s1
• InChIKey: QIEWSOWKZBMQHN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 12.61848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.745908
• LogD (pH = 7.4): -1.420363
• Log P: -0.39057305
• 摩尔折射率: 86.9552 cm^3
• 极化性: 33.991302 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: 0.1
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6