4-({3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzamide

• ChemBase编号: 592435
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(ccn1)C(C)C)C1CN(Cc2ccc(C(=O)N)cc2)CCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)23-11-9-21-19(23)17-4-3-10-22(13-17)12-15-5-7-16(8-6-15)18(20)24/h5-9,11,14,17H,3-4,10,12-13H2,1-2H3,(H2,20,24)
• InChIKey: MEYXIZDUQFYKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzamide
• IUPAC传统名: 4-{[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]methyl}benzamide
• 别名: 4-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.487337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3097692
• LogD (pH = 7.4): 0.7128353
• Log P: 2.1925464
• 摩尔折射率: 96.7809 cm^3
• 极化性: 36.776154 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.78
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5