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

• ChemBase编号: 583094
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C2CCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCCC1)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6/c1-14-19-9-11-23(14)13-17-20-21-18(22(17)2)15-6-5-10-24(12-15)16-7-3-4-8-16/h9,11,15-16H,3-8,10,12-13H2,1-2H3
• InChIKey: CCHQOIGCNMEBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-cyclopentyl-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-cyclopentyl-3-{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): -3.108581
• LogD (pH = 7.4): -0.99370146
• Log P: 1.2642105
• 摩尔折射率: 96.7837 cm^3
• 极化性: 36.363556 Å^3
• 极化表面积: 51.77 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: 1.57
• LOG S: -1.93
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4