1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 695415
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: n1(c(nnc1C1CCN(CC1)CCCn1c(ncc1)C)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1CCCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H30N8/c1-16-21-7-13-27(16)10-4-9-26-11-5-18(6-12-26)20-24-23-19(25(20)3)15-28-14-8-22-17(28)2/h7-8,13-14,18H,4-6,9-12,15H2,1-3H3
• InChIKey: AWDANACQHJBEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[3-(2-methylimidazol-1-yl)propyl]piperidine
• 别名: 1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.2965655
• LogD (pH = 7.4): -2.3610659
• Log P: -0.15644751
• 摩尔折射率: 111.7711 cm^3
• 极化性: 41.5079 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.47
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7