1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenyl]ethan-1-one

• ChemBase编号: 777047
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccccc1C(=O)C)C
• InChI: InChI=1S/C21H28N4O2/c1-16(26)18-6-4-5-7-19(18)21(27)25-11-8-17(9-12-25)20-22-10-13-24(20)15-14-23(2)3/h4-7,10,13,17H,8-9,11-12,14-15H2,1-3H3
• InChIKey: WYPNMSQIWYORHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)phenyl]ethanone
• 别名: 1-{2-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.479952
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1506326
• LogD (pH = 7.4): -0.18569842
• Log P: 1.3455032
• 摩尔折射率: 107.4401 cm^3
• 极化性: 40.59433 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: -0.37
• LOG S: -2.88
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6