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

• ChemBase编号: 710087
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C18H21F2N3O3/c1-25-14-5-2-6-15(10-14)26-12-13-4-3-8-22(11-13)17(24)16-7-9-23(21-16)18(19)20/h2,5-7,9-10,13,18H,3-4,8,11-12H2,1H3
• InChIKey: LGTLLBXFUHXKLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.008404
• LogD (pH = 7.4): 3.0084043
• Log P: 3.0084043
• 摩尔折射率: 102.6367 cm^3
• 极化性: 34.475838 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.73
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6