1-{[4-(2-methylphenyl)phenyl]methyl}-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 435852
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(c3c(C)cccc3)cc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)c1ccccc1C)N1CCCC1
• InChI: InChI=1S/C26H31N5O/c1-20-7-2-3-9-24(20)22-12-10-21(11-13-22)17-29-14-6-8-23(18-29)31-19-25(27-28-31)26(32)30-15-4-5-16-30/h2-3,7,9-13,19,23H,4-6,8,14-18H2,1H3
• InChIKey: SDSAAMPKFKMNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-methylphenyl)phenyl]methyl}-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-{[4-(2-methylphenyl)phenyl]methyl}-3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(2'-methyl-4-biphenylyl)methyl]-3-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6105533
• LogD (pH = 7.4): 3.3631713
• Log P: 4.4791994
• 摩尔折射率: 139.3795 cm^3
• 极化性: 49.828682 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5