2,4-dimethyl-N-[4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 410499
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nonc1C)CNC1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1nonc1C
• InChI: InChI=1S/C24H29N5O2/c1-16-4-9-22(17(2)14-16)24(30)26-20-5-7-21(8-6-20)29-12-10-19(11-13-29)25-15-23-18(3)27-31-28-23/h4-9,14,19,25H,10-13,15H2,1-3H3,(H,26,30)
• InChIKey: NBUVDJSEAUYQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2,4-dimethyl-N-[4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0651891
• LogD (pH = 7.4): 2.7894692
• Log P: 3.369936
• 摩尔折射率: 125.3114 cm^3
• 极化性: 45.918503 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.09
• LOG S: -5.5
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6