2-(2-methylphenyl)-1-(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 569034
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nnn(c1)CC1CN(C(=O)Cc2c(C)cccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C22H29N5O2/c1-17-7-2-3-9-19(17)13-21(28)26-12-6-8-18(14-26)15-27-16-20(23-24-27)22(29)25-10-4-5-11-25/h2-3,7,9,16,18H,4-6,8,10-15H2,1H3
• InChIKey: AJRKRBJBTMPUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-1-(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-methylphenyl)-1-(3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-[(2-methylphenyl)acetyl]-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): 2.213489
• LogD (pH = 7.4): 2.2134893
• Log P: 2.2134893
• 摩尔折射率: 123.5638 cm^3
• 极化性: 42.321278 Å^3
• 极化表面积: 71.33 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: 1.06
• LOG S: -4.28
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5