1-[(2-methylphenyl)methyl]-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 435132
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H31N5O/c1-20-7-5-6-10-23(20)18-30-19-24(27-28-30)25(31)26-17-22-12-15-29(16-13-22)14-11-21-8-3-2-4-9-21/h2-10,19,22H,11-18H2,1H3,(H,26,31)
• InChIKey: MIZJOZMIXMFSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-{[1-(2-phenylethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88872
• LogD (pH = 7.4): 2.3079324
• Log P: 4.2188325
• 摩尔折射率: 136.212 cm^3
• 极化性: 47.273422 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8