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

• ChemBase编号: 686917
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccncc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H23N5O/c27-21(24-18-5-7-19(8-6-18)26-15-3-11-23-26)20-4-1-2-14-25(20)16-17-9-12-22-13-10-17/h3,5-13,15,20H,1-2,4,14,16H2,(H,24,27)
• InChIKey: ZUMAOJNIWLICPC-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-2-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(4-pyridinylmethyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.37123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1477662
• LogD (pH = 7.4): 2.580038
• Log P: 2.7573962
• 摩尔折射率: 107.0547 cm^3
• 极化性: 40.990105 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: 3.06
• LOG S: -3.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5