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

• ChemBase编号: 795516
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(c2ccccc2)cc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-15-12-24-23(30)22-17-28(26-25-22)21-10-13-27(14-11-21)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,17,21,29H,10-16H2,(H,24,30)
• InChIKey: RFOMWFGFOYJYEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8707439
• LogD (pH = 7.4): 0.81902957
• Log P: 2.1887994
• 摩尔折射率: 128.4137 cm^3
• 极化性: 45.70924 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.66
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7