3-(2-ethyl-1H-imidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 644910
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C19H32N4O2/c1-2-18-20-6-10-22(18)9-5-19(25)23-13-16(11-17(14-23)15-24)12-21-7-3-4-8-21/h6,10,16-17,24H,2-5,7-9,11-15H2,1H3/t16-,17-/m1/s1
• InChIKey: IHWFQMPQMKHDEX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: [(3R*,5R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.228338
• LogD (pH = 7.4): -2.182817
• Log P: 0.16207
• 摩尔折射率: 99.3895 cm^3
• 极化性: 38.42965 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.13
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7