3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 531347
• 分子式: C14H24ClN5O2
• 平均质量: 329.82566
• 单一同位素质量: 329.16185271
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@H](C[C@H](C1)CO)CN(C)C)Cl
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C14H24ClN5O2/c1-19(2)6-10-5-11(9-21)8-20(7-10)13(22)4-3-12-16-14(15)18-17-12/h10-11,21H,3-9H2,1-2H3,(H,16,17,18)/t10-,11-/m1/s1
• InChIKey: MXQIRJBLVGRTRV-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: {(3R*,5R*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 8.344792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.784696
• LogD (pH = 7.4): -2.5000677
• Log P: -1.6650892
• 摩尔折射率: 87.8395 cm^3
• 极化性: 33.06387 Å^3
• 极化表面积: 85.35 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: -0.3
• LOG S: -2.52
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6