(2R)-2-cyclohexyl-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-hydroxyethan-1-one

• ChemBase编号: 478818
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCN(C)C)CC1)[C@@H](C1CCCCC1)O
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@@H](C1CCCCC1)O)C
• InChI: InChI=1S/C21H36N4O2/c1-23(2)12-6-13-24-16-11-22-20(24)18-9-14-25(15-10-18)21(27)19(26)17-7-4-3-5-8-17/h11,16-19,26H,3-10,12-15H2,1-2H3/t19-/m1/s1
• InChIKey: MZKPDKCYCXVZMM-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-hydroxyethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-hydroxyethanone
• 别名: (1R)-1-cyclohexyl-2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.930054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5943477
• LogD (pH = 7.4): -0.76895654
• Log P: 1.5026325
• 摩尔折射率: 108.4247 cm^3
• 极化性: 42.106148 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: 1.85
• LOG S: -3.52
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7