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

• ChemBase编号: 353788
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccccc1C(=O)C)C
• InChI: InChI=1S/C21H28N4O2/c1-16(26)18-8-4-5-9-19(18)21(27)25-11-6-7-17(15-25)20-22-10-12-24(20)14-13-23(2)3/h4-5,8-10,12,17H,6-7,11,13-15H2,1-3H3
• InChIKey: BBTCUBQKYDMHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479807
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9833711
• LogD (pH = 7.4): -0.027898362
• Log P: 1.5014107
• 摩尔折射率: 107.2861 cm^3
• 极化性: 40.594234 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: -0.32
• LOG S: -2.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6