(3S,4R)-1-({5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 353758
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1(CN2C[C@H]([C@H](CC2)CO)O)c(ccc(c1)Cl)OCCCn1cncc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cc(Cl)ccc1OCCCn1cncc1
• InChI: InChI=1S/C19H26ClN3O3/c20-17-2-3-19(26-9-1-6-22-8-5-21-14-22)16(10-17)11-23-7-4-15(13-24)18(25)12-23/h2-3,5,8,10,14-15,18,24-25H,1,4,6-7,9,11-13H2/t15-,18-/m1/s1
• InChIKey: RQKBQRPYSFCZDA-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-({5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-({5-chloro-2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-{5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]benzyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.45121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0479907
• LogD (pH = 7.4): 0.83401835
• Log P: 1.0732161
• 摩尔折射率: 102.4796 cm^3
• 极化性: 39.663277 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.86
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 8