4-(4-chlorophenoxy)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 709511
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-13(11-16-12-14(2)23-24-16)22-18(25)19(7-9-21-10-8-19)26-17-5-3-15(20)4-6-17/h3-6,12-13,21H,7-11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: JZKDXYACLJNVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.119885
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4456805
• LogD (pH = 7.4): -0.43360785
• Log P: 1.7428045
• 摩尔折射率: 102.3789 cm^3
• 极化性: 39.6206 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 1.73
• LOG S: -3.43
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6