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

• ChemBase编号: 824589
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2cc(C(=O)NCC(N3CCCCC3)c3cnccc3)ccc2)c[nH]nc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(18-7-4-6-17(12-18)20-14-25-26-15-20)24-16-21(19-8-5-9-23-13-19)27-10-2-1-3-11-27/h4-9,12-15,21H,1-3,10-11,16H2,(H,24,28)(H,25,26)
• InChIKey: FTKZNZKUOONGQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32329878
• LogD (pH = 7.4): 2.0063853
• Log P: 2.43455
• 摩尔折射率: 111.1437 cm^3
• 极化性: 43.318092 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.64
• LOG S: -2.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6