N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 715350
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc[nH]c1C)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1nc[nH]c1C
• InChI: InChI=1S/C17H22N4O/c1-12-16(21-11-20-12)10-19-17(22)14-6-4-13(5-7-14)15-3-2-8-18-9-15/h4-7,11,15,18H,2-3,8-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: LEINYJARYGBWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.309633
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.986669
• LogD (pH = 7.4): -1.4797219
• Log P: 1.1176171
• 摩尔折射率: 87.572 cm^3
• 极化性: 33.09586 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.54
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4