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

• ChemBase编号: 850647
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)CC)CCC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C20H29N5O2/c1-3-16-6-8-17(9-7-16)13-24-10-4-5-18(14-24)25-15-19(21-22-25)20(27)23(2)11-12-26/h6-9,15,18,26H,3-5,10-14H2,1-2H3
• InChIKey: DWNVGZCCWXGFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-ethylbenzyl)-3-piperidinyl]-N-(2-hydroxyethyl)-N-methyl-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): -0.5956247
• LogD (pH = 7.4): 1.1711761
• Log P: 2.180643
• 摩尔折射率: 117.5956 cm^3
• 极化性: 40.21688 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: 1.57
• LOG S: -3.1
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6