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

• ChemBase编号: 737896
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1nc[nH]c1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C14H26N4O/c1-17(2)14-5-6-18(9-12(14)4-3-7-19)10-13-8-15-11-16-13/h8,11-12,14,19H,3-7,9-10H2,1-2H3,(H,15,16)/t12-,14+/m1/s1
• InChIKey: YZOZFCQCDWYIQZ-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.909754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.529595
• LogD (pH = 7.4): -3.0484636
• Log P: -0.16376714
• 摩尔折射率: 78.0315 cm^3
• 极化性: 30.33972 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: -0.74
• LOG S: 0.5
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6