N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 537451
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(ncc1)C)CCN(C(=O)c1ccc(cc1)C1CNCCC1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)CCn1ccnc1C
• InChI: InChI=1S/C19H26N4O/c1-15-21-10-11-23(15)13-12-22(2)19(24)17-7-5-16(6-8-17)18-4-3-9-20-14-18/h5-8,10-11,18,20H,3-4,9,12-14H2,1-2H3
• InChIKey: NCDPVIGIAWFBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-(piperidin-3-yl)benzamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7457712
• LogD (pH = 7.4): -1.2633331
• Log P: 1.4842485
• 摩尔折射率: 96.655 cm^3
• 极化性: 36.78221 Å^3
• 极化表面积: 50.16 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: 0.73
• LOG S: -2.2
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5