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

• ChemBase编号: 562164
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-29-21-10-6-5-9-19(21)16-25-11-13-26(14-12-25)22(28)20-17-27(24-23-20)15-18-7-3-2-4-8-18/h5-6,9-10,17-18H,2-4,7-8,11-16H2,1H3
• InChIKey: SKZRYHCOBGSRDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4692404
• LogD (pH = 7.4): 3.2067862
• Log P: 3.2322774
• 摩尔折射率: 124.6891 cm^3
• 极化性: 43.30322 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.16
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5