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

• ChemBase编号: 652532
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C3CCSCC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C1CCSCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H30N4OS/c1-16-15-17(2)26(24-16)20-8-6-18(7-9-20)23-22(27)21-5-3-4-12-25(21)19-10-13-28-14-11-19/h6-9,15,19,21H,3-5,10-14H2,1-2H3,(H,23,27)
• InChIKey: UFQTYRVJHNFYPS-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-(thian-4-yl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.382875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.734305
• LogD (pH = 7.4): 2.5082376
• Log P: 3.4341874
• 摩尔折射率: 118.7933 cm^3
• 极化性: 45.520157 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4