1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(3-methoxypropyl)piperidine

• ChemBase编号: 858355
• 分子式: C14H21F2N3O2
• 平均质量: 301.3322464
• 单一同位素质量: 301.16018337
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C14H21F2N3O2/c1-21-9-3-5-11-4-2-7-18(10-11)13(20)12-6-8-19(17-12)14(15)16/h6,8,11,14H,2-5,7,9-10H2,1H3
• InChIKey: BBZZBVTUHCCXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-(3-methoxypropyl)piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3226306
• LogD (pH = 7.4): 2.3226311
• Log P: 2.3226311
• 摩尔折射率: 85.9656 cm^3
• 极化性: 27.936348 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.6
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6