2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 713616
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C18H30N4O2/c1-14-15(2)22(13-19-14)11-18(24)21-9-16(7-17(10-21)12-23)8-20-5-3-4-6-20/h13,16-17,23H,3-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: HGRPKYQDDMKWRE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3R*,5R*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.915013
• LogD (pH = 7.4): -2.8638258
• Log P: -0.5676118
• 摩尔折射率: 95.3637 cm^3
• 极化性: 36.514553 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.41
• LOG S: -3.19
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5