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

• ChemBase编号: 716193
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(Cc3cscc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cscc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H22N4OS/c25-20(17-6-11-23(12-7-17)14-16-8-13-26-15-16)22-18-2-4-19(5-3-18)24-10-1-9-21-24/h1-5,8-10,13,15,17H,6-7,11-12,14H2,(H,22,25)
• InChIKey: RTGARYXYPUWXLY-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-4-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(3-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3343355
• LogD (pH = 7.4): 2.0655763
• Log P: 3.2883155
• 摩尔折射率: 106.7274 cm^3
• 极化性: 40.52894 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: 3.08
• LOG S: -4.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5