1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 611632
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cc(ccc2OC)C(C)C)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)Cc1nncn1C)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)17-5-6-19(25-4)18(12-17)13-24-9-7-16(8-10-24)11-20-22-21-14-23(20)3/h5-6,12,14-16H,7-11,13H2,1-4H3
• InChIKey: RJCLQRSRPWBVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-isopropyl-2-methoxyphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-(5-isopropyl-2-methoxybenzyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12126151
• LogD (pH = 7.4): 1.6358484
• Log P: 2.7281032
• 摩尔折射率: 104.1344 cm^3
• 极化性: 39.19141 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.78
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6