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

• ChemBase编号: 851400
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H31N5O2/c1-32-23-9-7-22(8-10-23)18-30-19-24(27-28-30)25(31)26-17-21-12-15-29(16-13-21)14-11-20-5-3-2-4-6-20/h2-10,19,21H,11-18H2,1H3,(H,26,31)
• InChIKey: MVYNHWRDPWTVNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21762735
• LogD (pH = 7.4): 1.6368397
• Log P: 3.5477397
• 摩尔折射率: 137.634 cm^3
• 极化性: 48.020634 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.22
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8