N-{4-[4-(4-formyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-2,4-dimethylbenzamide

• ChemBase编号: 651188
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CCN(C=O)CCC3)CC2)cc1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C26H34N4O2/c1-20-4-9-25(21(2)18-20)26(32)27-22-5-7-23(8-6-22)30-14-10-24(11-15-30)29-13-3-12-28(19-31)16-17-29/h4-9,18-19,24H,3,10-17H2,1-2H3,(H,27,32)
• InChIKey: JBFNCBGTSZKNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(4-formyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-2,4-dimethylbenzamide
• IUPAC传统名: N-{4-[4-(4-formyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-2,4-dimethylbenzamide
• 别名: N-{4-[4-(4-formyl-1,4-diazepan-1-yl)-1-piperidinyl]phenyl}-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24578276
• LogD (pH = 7.4): 1.936327
• Log P: 3.3120983
• 摩尔折射率: 132.2498 cm^3
• 极化性: 49.141624 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.6
• LOG S: -4.46
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4