3-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 718234
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C14H23N3O3/c1-2-13-15-5-8-16(13)7-4-14(20)17-6-3-11(10-18)12(19)9-17/h5,8,11-12,18-19H,2-4,6-7,9-10H2,1H3/t11-,12-/m1/s1
• InChIKey: ZVSZHBANHXFIPT-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.43495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9911835
• LogD (pH = 7.4): -1.1941686
• Log P: -0.99722856
• 摩尔折射率: 75.1817 cm^3
• 极化性: 29.082897 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.57
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5