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

• ChemBase编号: 740508
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H28FN5O/c25-22-9-5-4-8-21(22)17-30-18-23(27-28-30)24(31)26-16-20-11-14-29(15-12-20)13-10-19-6-2-1-3-7-19/h1-9,18,20H,10-17H2,(H,26,31)
• InChIKey: MMZAJZHEKAXYNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51800054
• LogD (pH = 7.4): 1.937213
• Log P: 3.848113
• 摩尔折射率: 131.3872 cm^3
• 极化性: 45.161457 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: 3.23
• LOG S: -5.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8