1-[(3-methoxyphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 514704
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2cc(OC)ccc2)CC1)CN1CCCCC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C22H33N5O/c1-25-21(17-26-11-4-3-5-12-26)23-24-22(25)19-9-13-27(14-10-19)16-18-7-6-8-20(15-18)28-2/h6-8,15,19H,3-5,9-14,16-17H2,1-2H3
• InChIKey: GSGXZFCWFGXKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-methoxybenzyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.83
• LOG S: -3.4
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.1049519
• LogD (pH = 7.4): 0.97507894
• Log P: 2.159422
• 摩尔折射率: 115.3802 cm^3
• 极化性: 43.749615 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0