2-(4-chloro-1H-pyrazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 755739
• 分子式: C16H17ClFN3O2
• 平均质量: 337.7764832
• 单一同位素质量: 337.0993327
• SMILES: n1(ncc(c1)Cl)CC(=O)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Clc1cnn(c1)CC(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C16H17ClFN3O2/c17-12-9-19-21(10-12)11-16(22)20-6-4-14(5-7-20)23-15-3-1-2-13(18)8-15/h1-3,8-10,14H,4-7,11H2
• InChIKey: FUICQQMCSYVXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone
• 别名: 1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-4-(3-fluorophenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9184443
• LogD (pH = 7.4): 1.9184563
• Log P: 1.9184566
• 摩尔折射率: 95.667 cm^3
• 极化性: 32.433094 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.28
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4