4-(3-methylphenoxy)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 773798
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-5-18-17(13-20-21-18)19(23)22-10-8-15(9-11-22)24-16-7-4-6-14(2)12-16/h4,6-7,12-13,15H,3,5,8-11H2,1-2H3,(H,20,21)
• InChIKey: KZWFROIPODIDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(3-methylphenoxy)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• 别名: 4-(3-methylphenoxy)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.472302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0173795
• LogD (pH = 7.4): 3.017491
• Log P: 3.0175295
• 摩尔折射率: 95.462 cm^3
• 极化性: 35.93408 Å^3
• 极化表面积: 58.22 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: 3.13
• LOG S: -4.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5