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

• ChemBase编号: 683624
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nnn(c1)C1CN(Cc2c(C)cccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccccc1C)N1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-16-7-2-3-8-17(16)13-23-10-6-9-18(14-23)25-15-19(21-22-25)20(26)24-11-4-5-12-24/h2-3,7-8,15,18H,4-6,9-14H2,1H3
• InChIKey: RIGGHANRAHRBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(2-methylbenzyl)-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): -0.15285563
• LogD (pH = 7.4): 1.5681523
• Log P: 2.8319738
• 摩尔折射率: 114.2433 cm^3
• 极化性: 38.86304 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4