N-[2-(dimethylamino)ethyl]-1-(1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 497404
• 分子式: C26H34N6O
• 平均质量: 446.58776
• 单一同位素质量: 446.27940974
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(c2c(C)cccc2)cc1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)c1ccccc1C)C
• InChI: InChI=1S/C26H34N6O/c1-20-6-4-5-7-24(20)22-10-8-21(9-11-22)18-31-15-12-23(13-16-31)32-19-25(28-29-32)26(33)27-14-17-30(2)3/h4-11,19,23H,12-18H2,1-3H3,(H,27,33)
• InChIKey: RGKGSYFXCLJUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-(1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-(1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-{1-[(2'-methyl-4-biphenylyl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.709497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5369565
• LogD (pH = 7.4): 0.901091
• Log P: 3.4109674
• 摩尔折射率: 145.1817 cm^3
• 极化性: 52.087955 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.65
• LOG S: -4.78
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7