N-(2,6-dimethylphenyl)-3-[2-(1-propylpiperidin-4-yl)acetamido]benzamide

• ChemBase编号: 539445
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N(C(=O)c1cc(NC(=O)CC2CCN(CC2)CCC)ccc1)c1c(cccc1C)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)Nc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C25H33N3O2/c1-4-13-28-14-11-20(12-15-28)16-23(29)26-22-10-6-9-21(17-22)25(30)27-24-18(2)7-5-8-19(24)3/h5-10,17,20H,4,11-16H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: HCSMOVKLARRDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-[2-(1-propylpiperidin-4-yl)acetamido]benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-[2-(1-propylpiperidin-4-yl)acetamido]benzamide
• 别名: N-(2,6-dimethylphenyl)-3-{[(1-propylpiperidin-4-yl)acetyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.587671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5437125
• LogD (pH = 7.4): 2.9418058
• Log P: 4.8842416
• 摩尔折射率: 126.1109 cm^3
• 极化性: 46.885265 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.07
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7