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

• ChemBase编号: 397862
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2c(C(=O)NCC(N3CCCCC3)c3cnccc3)cccc2)ncc[nH]1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(19-9-3-2-8-18(19)21-24-11-12-25-21)26-16-20(17-7-6-10-23-15-17)27-13-4-1-5-14-27/h2-3,6-12,15,20H,1,4-5,13-14,16H2,(H,24,25)(H,26,28)
• InChIKey: DVZBABPNCAZQRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3555975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38061583
• LogD (pH = 7.4): 1.8631258
• Log P: 2.3894408
• 摩尔折射率: 120.3765 cm^3
• 极化性: 42.633327 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: 0.69
• LOG S: -1.23
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6