1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-[(3-methoxyphenyl)methyl]piperazine

• ChemBase编号: 333211
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-19-9-5-6-17(14-19)15-24-10-12-25(13-11-24)21(27)20-16-26(23-22-20)18-7-3-2-4-8-18/h5-6,9,14,16,18H,2-4,7-8,10-13,15H2,1H3
• InChIKey: OUDPRXCHFCPRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-[(3-methoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-[(3-methoxyphenyl)methyl]piperazine
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(3-methoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.039739
• LogD (pH = 7.4): 2.8828225
• Log P: 2.9172647
• 摩尔折射率: 119.9583 cm^3
• 极化性: 41.463646 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.06
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4