N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-2-carboxamide

• ChemBase编号: 704980
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(CCCSC)CCCC2)cc1
• Canonical SMILES: CSCCCN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H30N4OS/c1-16-15-17(2)25(23-16)19-10-8-18(9-11-19)22-21(26)20-7-4-5-12-24(20)13-6-14-27-3/h8-11,15,20H,4-7,12-14H2,1-3H3,(H,22,26)
• InChIKey: YXVZVXKPIXIWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(methylthio)propyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.383298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2370169
• LogD (pH = 7.4): 2.9847965
• Log P: 3.5897634
• 摩尔折射率: 116.1775 cm^3
• 极化性: 44.408245 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6