1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 711619
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-13-4-2-6-15(10-13)25-12-14-5-3-9-22(11-14)17(24)16-7-8-21-23(16)18(19)20/h2,4,6-8,10,14,18H,3,5,9,11-12H2,1H3
• InChIKey: LSZVHKYPRPKVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-[2-(difluoromethyl)pyrazole-3-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2136443
• LogD (pH = 7.4): 3.2136476
• Log P: 3.2136478
• 摩尔折射率: 101.4642 cm^3
• 极化性: 33.670025 Å^3
• 极化表面积: 47.36 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: 1.68
• LOG S: -3.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5