3-(3-fluoro-4-phenylbenzoyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase编号: 398833
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C24H26FN3O/c25-23-17-20(10-11-22(23)19-7-2-1-3-8-19)24(29)21-9-4-13-27(18-21)14-6-16-28-15-5-12-26-28/h1-3,5,7-8,10-12,15,17,21H,4,6,9,13-14,16,18H2
• InChIKey: MTIXMOUMWMVFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-[3-(pyrazol-1-yl)propyl]piperidine
• 别名: (2-fluoro-4-biphenylyl){1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.327356
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2505002
• LogD (pH = 7.4): 2.965167
• Log P: 4.2528944
• 摩尔折射率: 125.2435 cm^3
• 极化性: 44.68746 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: 4.87
• LOG S: -5.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7