N-[4-(1H-pyrazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-2-carboxamide

• ChemBase编号: 721841
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cscc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cscc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H22N4OS/c25-20(19-4-1-2-11-23(19)14-16-9-13-26-15-16)22-17-5-7-18(8-6-17)24-12-3-10-21-24/h3,5-10,12-13,15,19H,1-2,4,11,14H2,(H,22,25)
• InChIKey: XLQRMMMSUUKUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-2-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(3-thienylmethyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9525551
• LogD (pH = 7.4): 3.4995868
• Log P: 3.7555106
• 摩尔折射率: 106.3174 cm^3
• 极化性: 40.528824 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.2
• LOG S: -4.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5