1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 689604
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2c(ccs2)C)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H25N3OS/c1-16-5-7-20(8-6-16)25-14-18(12-23-25)13-24-10-3-4-19(15-24)21(26)22-17(2)9-11-27-22/h5-9,11-12,14,19H,3-4,10,13,15H2,1-2H3
• InChIKey: YGLIJFMTKOZJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: (1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.578468
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0997174
• LogD (pH = 7.4): 4.6577835
• Log P: 4.9234424
• 摩尔折射率: 111.9797 cm^3
• 极化性: 42.93015 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.09
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5