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

• ChemBase编号: 556714
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C(=O)N1CCC(CC1)c1nccn1CCCN(C)C)O)C
• InChI: InChI=1S/C19H34N4O2/c1-15(2)14-17(24)19(25)23-11-6-16(7-12-23)18-20-8-13-22(18)10-5-9-21(3)4/h8,13,15-17,24H,5-7,9-12,14H2,1-4H3
• InChIKey: YMSXYUVBEICHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-hydroxy-4-methylpentan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-hydroxy-4-methylpentan-1-one
• 别名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-4-methyl-1-oxopentan-2-ol

理论计算性质

JChem

• Acid pKa: 13.164368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0977128
• LogD (pH = 7.4): -1.2723217
• Log P: 0.99926734
• 摩尔折射率: 101.1019 cm^3
• 极化性: 39.15191 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.78
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8