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

• ChemBase编号: 479720
• 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)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C18H21F2N3O2/c19-18(20)23-12-10-16(21-23)17(25)22-11-2-1-3-14(22)7-4-13-5-8-15(24)9-6-13/h5-6,8-10,12,14,18,24H,1-4,7,11H2
• InChIKey: SMTSEMCIPMLVKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.075935
• LogD (pH = 7.4): 4.072605
• Log P: 4.075978
• 摩尔折射率: 101.2318 cm^3
• 极化性: 33.674927 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: 1.47
• LOG S: -2.42
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5