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

• ChemBase编号: 456482
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C18H24N4O/c1-13-10-20-17(21-13)12-22(2)18(23)15-6-3-5-14(9-15)16-7-4-8-19-11-16/h3,5-6,9-10,16,19H,4,7-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: NUKTWWWFNMEAFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.579393
• LogD (pH = 7.4): -1.2269696
• Log P: 1.2647966
• 摩尔折射率: 91.7597 cm^3
• 极化性: 34.939865 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.78
• LOG S: -2.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4