1-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 566539
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccn(n1)C(F)F)Cc1ccccc1
• InChI: InChI=1S/C18H21F2N3O2/c19-18(20)23-11-8-15(21-23)17(25)22-9-6-14(7-10-22)16(24)12-13-4-2-1-3-5-13/h1-5,8,11,14,16,18,24H,6-7,9-10,12H2
• InChIKey: ODXKSXGWJCWVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8632684
• LogD (pH = 7.4): 2.8632686
• Log P: 2.8632686
• 摩尔折射率: 101.0502 cm^3
• 极化性: 33.617317 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 0.41
• LOG S: -2.1
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5