2,4-dimethyl-N-[4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 334389
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(n(ccn1)C)CN(C1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)Cc1nccn1C
• InChI: InChI=1S/C26H33N5O/c1-19-5-10-24(20(2)17-19)26(32)28-21-6-8-23(9-7-21)31-14-11-22(12-15-31)30(4)18-25-27-13-16-29(25)3/h5-10,13,16-17,22H,11-12,14-15,18H2,1-4H3,(H,28,32)
• InChIKey: GAMVKKOAVHQPAU-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.1070452
• LogD (pH = 7.4): 3.693924
• Log P: 4.129669
• 摩尔折射率: 133.3447 cm^3
• 极化性: 49.471813 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.93
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6