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

• ChemBase编号: 833517
• 分子式: C24H28ClN5O2
• 平均质量: 453.96442
• 单一同位素质量: 453.19315284
• SMILES: c1(nonc1C)CN(C1CCN(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CC1)C
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)N(Cc1nonc1C)C
• InChI: InChI=1S/C24H28ClN5O2/c1-17-23(28-32-27-17)16-29(2)21-10-12-30(13-11-21)22-8-6-20(7-9-22)26-24(31)15-18-4-3-5-19(25)14-18/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,26,31)
• InChIKey: XBUJVQKNTMHBCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3872924
• LogD (pH = 7.4): 2.9966853
• Log P: 3.3103511
• 摩尔折射率: 129.3799 cm^3
• 极化性: 47.969025 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.58
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7