(2-{1-[2-chloro-4-(1H-pyrazol-1-yl)benzoyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 391526
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: C(=O)(c1c(cc(n2nccc2)cc1)Cl)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1ccc(cc1Cl)n1cccn1)C
• InChI: InChI=1S/C19H25ClN4O/c1-22(2)13-9-15-6-3-4-11-23(15)19(25)17-8-7-16(14-18(17)20)24-12-5-10-21-24/h5,7-8,10,12,14-15H,3-4,6,9,11,13H2,1-2H3
• InChIKey: WICIKYLDTFELOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[2-chloro-4-(1H-pyrazol-1-yl)benzoyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[2-chloro-4-(pyrazol-1-yl)benzoyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: (2-{1-[2-chloro-4-(1H-pyrazol-1-yl)benzoyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3614756
• LogD (pH = 7.4): 1.0923693
• Log P: 2.9498389
• 摩尔折射率: 102.793 cm^3
• 极化性: 39.49152 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: 2.54
• LOG S: -4.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5