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

• ChemBase编号: 672804
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: C(=O)(Cn1ncnc1)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)Cn1cncn1
• InChI: InChI=1S/C23H33N5O2/c1-19-5-2-3-6-21(19)14-26-10-8-20(9-11-26)13-27(15-22-7-4-12-30-22)23(29)16-28-18-24-17-25-28/h2-3,5-6,17-18,20,22H,4,7-16H2,1H3
• InChIKey: BDRSMCJPAXTWEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3157892
• LogD (pH = 7.4): 0.16866617
• Log P: 1.9768695
• 摩尔折射率: 130.0133 cm^3
• 极化性: 45.362637 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.07
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8