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

• ChemBase编号: 495878
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)c1ccccc1C)N1CCCC1
• InChI: InChI=1S/C26H31N5O/c1-20-7-2-3-10-24(20)22-9-6-8-21(17-22)18-29-15-11-23(12-16-29)31-19-25(27-28-31)26(32)30-13-4-5-14-30/h2-3,6-10,17,19,23H,4-5,11-16,18H2,1H3
• InChIKey: BETWHJWNLFYMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methylphenyl)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-{[3-(2-methylphenyl)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(2'-methyl-3-biphenylyl)methyl]-4-[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): 0.918613
• LogD (pH = 7.4): 2.5848691
• Log P: 4.021796
• 摩尔折射率: 139.6003 cm^3
• 极化性: 49.828987 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: 2.95
• LOG S: -5.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5