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

• ChemBase编号: 485879
• 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)C1OCCCC1)Cc1cc(ccc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)Cc1cccc(c1)C)C1CCCCO1
• InChI: InChI=1S/C22H32N4O/c1-17-6-5-7-19(14-17)16-26-22(20-8-3-4-13-27-20)23-21(24-26)15-18-9-11-25(2)12-10-18/h5-7,14,18,20H,3-4,8-13,15-16H2,1-2H3
• InChIKey: OZCPPDVFFWULPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({1-[(3-methylphenyl)methyl]-5-(oxan-2-yl)-1H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({1-[(3-methylphenyl)methyl]-5-(oxan-2-yl)-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-{[1-(3-methylbenzyl)-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): 0.76258206
• LogD (pH = 7.4): 2.4507468
• Log P: 3.9749556
• 摩尔折射率: 121.4965 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.47
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5