1-[3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenyl]ethan-1-one

• ChemBase编号: 711514
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C2CN(C(=O)c3cc(C(=O)C)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C21H28N4O2/c1-16(26)17-6-4-7-18(14-17)21(27)25-10-5-8-19(15-25)20-22-9-11-24(20)13-12-23(2)3/h4,6-7,9,11,14,19H,5,8,10,12-13,15H2,1-3H3
• InChIKey: SEMOXIYBTJVMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)phenyl]ethanone
• 别名: 1-{3-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.883393
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9833713
• LogD (pH = 7.4): -0.02789836
• Log P: 1.5014107
• 摩尔折射率: 107.2861 cm^3
• 极化性: 40.59176 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.31
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6