1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 714666
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)Cn2cncc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Cn1cncc1)C
• InChI: InChI=1S/C19H26N4O/c1-21(2)13-16-6-8-17(9-7-16)18-5-3-4-11-23(18)19(24)14-22-12-10-20-15-22/h6-10,12,15,18H,3-5,11,13-14H2,1-2H3
• InChIKey: ZMKBSGNUCDOPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(imidazol-1-yl)ethanone
• 别名: 1-{4-[1-(1H-imidazol-1-ylacetyl)-2-piperidinyl]phenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9079183
• LogD (pH = 7.4): 0.18676583
• Log P: 1.7728478
• 摩尔折射率: 96.5772 cm^3
• 极化性: 37.152683 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5