N,N-dimethyl-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}aniline

• ChemBase编号: 696046
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: CN(c1ccccc1C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C19H26N4O/c1-21(2)18-10-4-3-9-17(18)19(24)23-14-6-5-8-16(23)11-15-22-13-7-12-20-22/h3-4,7,9-10,12-13,16H,5-6,8,11,14-15H2,1-2H3
• InChIKey: OBIDHUZZSDNGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-2-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}aniline
• 别名: N,N-dimethyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5784872
• LogD (pH = 7.4): 2.5789502
• Log P: 2.578956
• 摩尔折射率: 109.0284 cm^3
• 极化性: 36.546482 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: 2
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5