4-({1-benzyl-5-[1-(methoxymethyl)cyclobutyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 767576
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1(COC)CCC1)Cc1ccccc1
• Canonical SMILES: COCC1(CCC1)c1nc(nn1Cc1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H32N4O/c1-25-13-9-18(10-14-25)15-20-23-21(22(17-27-2)11-6-12-22)26(24-20)16-19-7-4-3-5-8-19/h3-5,7-8,18H,6,9-17H2,1-2H3
• InChIKey: BLBCMMKJGOHQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-benzyl-5-[1-(methoxymethyl)cyclobutyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({1-benzyl-5-[1-(methoxymethyl)cyclobutyl]-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({1-benzyl-5-[1-(methoxymethyl)cyclobutyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.554216
• LogD (pH = 7.4): 2.2394302
• Log P: 3.7722852
• 摩尔折射率: 121.1417 cm^3
• 极化性: 42.152332 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.33
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7