(2S)-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-hydroxy-2-phenylethan-1-one

• ChemBase编号: 753186
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• 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/C21H30N4O2/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/h3-5,7-8,11,16,18-19,26H,6,9-10,12-15H2,1-2H3/t19-/m0/s1
• InChIKey: DLXCPFKTYVZJEK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-hydroxy-2-phenylethan-1-one
• IUPAC传统名: (2S)-1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-hydroxy-2-phenylethanone
• 别名: (1S)-2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.452319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9841573
• LogD (pH = 7.4): -1.1587664
• Log P: 1.1128224
• 摩尔折射率: 107.2923 cm^3
• 极化性: 41.372547 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: 1.34
• LOG S: -3.05
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7