[1-({1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 625475
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c2c(C(=O)N3CC(Cn4nnc(c4)CN)CCC3)cccc2)n(ccn1)C
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C20H25N7O/c1-25-10-8-22-19(25)17-6-2-3-7-18(17)20(28)26-9-4-5-15(12-26)13-27-14-16(11-21)23-24-27/h2-3,6-8,10,14-15H,4-5,9,11-13,21H2,1H3
• InChIKey: FDDUQQVZBPPKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[2-(1-methylimidazol-2-yl)benzoyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0902247
• LogD (pH = 7.4): 0.053040292
• Log P: 0.96747905
• 摩尔折射率: 129.3347 cm^3
• 极化性: 41.216087 Å^3
• 极化表面积: 94.86 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: 1
• Log P: 0.02
• LOG S: -3.29
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5