[5-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 861979
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2ccc(OC3CCCC3)cc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C21H30N4O2/c1-24-20(15-26)22-23-21(24)17-5-4-12-25(14-17)13-16-8-10-19(11-9-16)27-18-6-2-3-7-18/h8-11,17-18,26H,2-7,12-15H2,1H3
• InChIKey: DZPVZFOXCSALDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (5-{1-[4-(cyclopentyloxy)benzyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.828283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87826616
• LogD (pH = 7.4): 0.8412709
• Log P: 2.1109185
• 摩尔折射率: 107.7706 cm^3
• 极化性: 40.996384 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.93
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6