1-[3-(1H-pyrazol-1-yl)propyl]-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 596790
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: C(c1ccc(C(=O)C2CN(CCCn3nccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)17-7-5-15(6-8-17)18(26)16-4-1-10-24(14-16)11-3-13-25-12-2-9-23-25/h2,5-9,12,16H,1,3-4,10-11,13-14H2
• InChIKey: YWXCZFYWNAXNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-pyrazol-1-yl)propyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[3-(pyrazol-1-yl)propyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.45961
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27535462
• LogD (pH = 7.4): 1.9623247
• Log P: 3.3408158
• 摩尔折射率: 105.8646 cm^3
• 极化性: 35.095127 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6