4-(4-chlorophenoxy)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 703817
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H20ClN3O2/c19-13-3-5-14(6-4-13)24-15-7-9-22(10-8-15)18(23)17-11-16(20-21-17)12-1-2-12/h3-6,11-12,15H,1-2,7-10H2,(H,20,21)
• InChIKey: BGDBCZACLQHYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(4-chlorophenoxy)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 4-(4-chlorophenoxy)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.6874075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6627285
• LogD (pH = 7.4): 2.6606643
• Log P: 2.6628456
• 摩尔折射率: 93.2744 cm^3
• 极化性: 35.331818 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.26
• LOG S: -3.65
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4