N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 640630
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nccc1)c1ccc(C(=O)NCC(N2CCCCC2)c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(18-7-9-20(10-8-18)27-15-5-12-25-27)24-17-21(19-6-4-11-23-16-19)26-13-2-1-3-14-26/h4-12,15-16,21H,1-3,13-14,17H2,(H,24,28)
• InChIKey: QBBPHXPWBQRNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(pyrazol-1-yl)benzamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.363878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40624118
• LogD (pH = 7.4): 2.1060562
• Log P: 2.568959
• 摩尔折射率: 110.6818 cm^3
• 极化性: 42.626488 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6