1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 529229
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCC(CC1)CCn1cccn1)Cl)C
• InChI: InChI=1S/C18H21ClFN3O/c1-13-3-4-15(20)16(17(13)19)18(24)22-10-5-14(6-11-22)7-12-23-9-2-8-21-23/h2-4,8-9,14H,5-7,10-12H2,1H3
• InChIKey: DUSVTDVYQDSYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5962281
• LogD (pH = 7.4): 3.5963628
• Log P: 3.5963645
• 摩尔折射率: 104.9126 cm^3
• 极化性: 35.005035 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4