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

• ChemBase编号: 505633
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(C1CCCC1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N6O/c1-14-20-9-12-25(14)13-17-21-22-18(23(17)2)15-7-10-24(11-8-15)19(26)16-5-3-4-6-16/h9,12,15-16H,3-8,10-11,13H2,1-2H3
• InChIKey: OQWYUUOTYGUMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(cyclopentylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3556654
• LogD (pH = 7.4): 0.42712593
• Log P: 0.64942896
• 摩尔折射率: 101.3969 cm^3
• 极化性: 37.982346 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.59
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4