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

• ChemBase编号: 839788
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)C1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-23(14-15-26)20(27)19-16-25(22-21-19)18-9-12-24(13-10-18)11-5-8-17-6-3-2-4-7-17/h2-8,16,18,26H,9-15H2,1H3/b8-5+
• InChIKey: DATNICPIHQJLIG-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2499398
• LogD (pH = 7.4): 0.5241378
• Log P: 1.3751657
• 摩尔折射率: 118.4928 cm^3
• 极化性: 40.126072 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 2.01
• LOG S: -3.19
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7