1-methyl-4-{[5-(oxan-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 722724
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc(nn1CCc1ccccc1)CC1CCN(CC1)C)C1OCCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C1CCCCO1)CCc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-25-13-10-19(11-14-25)17-21-23-22(20-9-5-6-16-27-20)26(24-21)15-12-18-7-3-2-4-8-18/h2-4,7-8,19-20H,5-6,9-17H2,1H3
• InChIKey: NKKDNNXJAKEWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(oxan-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-methyl-4-{[5-(oxan-2-yl)-1-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-methyl-4-{[1-(2-phenylethyl)-5-(tetrahydro-2H-pyran-2-yl)-1H-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): 0.53681666
• LogD (pH = 7.4): 2.2248442
• Log P: 3.7494483
• 摩尔折射率: 121.2103 cm^3
• 极化性: 42.153923 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: 2.95
• LOG S: -3.4
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6