N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 446762
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1cnn(CC(=O)NCC2CCN(Cc3c(C)cccc3)CC2)c1
• Canonical SMILES: O=C(Cn1cncn1)NCC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C18H25N5O/c1-15-4-2-3-5-17(15)11-22-8-6-16(7-9-22)10-20-18(24)12-23-14-19-13-21-23/h2-5,13-14,16H,6-12H2,1H3,(H,20,24)
• InChIKey: FSGUZVOOWWKAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.273911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9946182
• LogD (pH = 7.4): -0.57305634
• Log P: 1.3346044
• 摩尔折射率: 106.8619 cm^3
• 极化性: 36.189217 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.77
• LOG S: -2.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6