N-[3-(1H-pyrazol-5-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 743818
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccsc1)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C20H22N4OS/c25-20(16-5-9-24(10-6-16)13-15-7-11-26-14-15)22-18-3-1-2-17(12-18)19-4-8-21-23-19/h1-4,7-8,11-12,14,16H,5-6,9-10,13H2,(H,21,23)(H,22,25)
• InChIKey: ZNASAWVYOMSOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-pyrazol-5-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(2H-pyrazol-3-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-[3-(1H-pyrazol-5-yl)phenyl]-1-(3-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.934332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13989002
• LogD (pH = 7.4): 1.8770906
• Log P: 3.0739076
• 摩尔折射率: 107.0668 cm^3
• 极化性: 41.20689 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.01
• LOG S: -4.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5