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

• ChemBase编号: 763836
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: c1(nnn(c1)CC1CN(Cc2ccc(c3c(C)cccc3)cc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCN(C1)Cc1ccc(cc1)c1ccccc1C)N1CCCC1
• InChI: InChI=1S/C27H33N5O/c1-21-7-2-3-9-25(21)24-12-10-22(11-13-24)17-30-14-6-8-23(18-30)19-32-20-26(28-29-32)27(33)31-15-4-5-16-31/h2-3,7,9-13,20,23H,4-6,8,14-19H2,1H3
• InChIKey: HQKCXQCRIAOHQT-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]methyl}piperidine
• IUPAC传统名: 1-{[4-(2-methylphenyl)phenyl]methyl}-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-[(2'-methyl-4-biphenylyl)methyl]-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2566234
• LogD (pH = 7.4): 2.7765017
• Log P: 4.523954
• 摩尔折射率: 144.3195 cm^3
• 极化性: 51.67417 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.98
• LOG S: -5.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6