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

• ChemBase编号: 482258
• 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(Cc2nc[nH]c2)CC1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H28N4O2/c21-7-1-2-14-11-19(12-15-10-17-13-18-15)4-3-16(14)20-5-8-22-9-6-20/h10,13-14,16,21H,1-9,11-12H2,(H,17,18)/t14-,16+/m1/s1
• InChIKey: UZCNDHNVSOIWCU-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9043176
• LogD (pH = 7.4): -1.5053241
• Log P: -0.3822676
• 摩尔折射率: 87.106 cm^3
• 极化性: 33.990517 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: -1.14
• LOG S: 0.51
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6