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

• ChemBase编号: 690725
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)Cn2nccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Cn1cccn1)C
• InChI: InChI=1S/C19H26N4O/c1-21(2)14-16-7-9-17(10-8-16)18-6-3-4-13-23(18)19(24)15-22-12-5-11-20-22/h5,7-12,18H,3-4,6,13-15H2,1-2H3
• InChIKey: UORNCMHMYNBHSF-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-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(pyrazol-1-yl)ethanone
• 别名: N,N-dimethyl-1-{4-[1-(1H-pyrazol-1-ylacetyl)-2-piperidinyl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0615667
• LogD (pH = 7.4): 0.56879497
• Log P: 2.095502
• 摩尔折射率: 107.6291 cm^3
• 极化性: 37.146915 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: 2.2
• LOG S: -3.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5