1-(3-methoxyphenyl)-2,2-dimethyl-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazine

• ChemBase编号: 554405
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1n(cc(n1)CN1CC(N(c2cc(OC)ccc2)CC1)(C)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-22(2)17-25(12-13-26(22)20-10-7-11-21(14-20)28-3)15-18-16-27(24-23-18)19-8-5-4-6-9-19/h4-11,14,16H,12-13,15,17H2,1-3H3
• InChIKey: ADPFSFMQFAOKRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6567278
• LogD (pH = 7.4): 3.8807368
• Log P: 3.9787774
• 摩尔折射率: 112.866 cm^3
• 极化性: 43.48107 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.21
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5