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

• ChemBase编号: 820094
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(Cc3ccncc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccncc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H23N5O/c27-21(24-19-2-4-20(5-3-19)26-13-1-10-23-26)18-8-14-25(15-9-18)16-17-6-11-22-12-7-17/h1-7,10-13,18H,8-9,14-16H2,(H,24,27)
• InChIKey: SBQSPHMTAPPYFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51411724
• LogD (pH = 7.4): 1.2512358
• Log P: 2.2902012
• 摩尔折射率: 107.4647 cm^3
• 极化性: 40.99022 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5