1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 706821
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(nnn(c1)C1CN(Cc2sc3c(c2)cccc3)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5O2S/c25-9-7-20-19(26)17-13-24(22-21-17)15-5-3-8-23(11-15)12-16-10-14-4-1-2-6-18(14)27-16/h1-2,4,6,10,13,15,25H,3,5,7-9,11-12H2,(H,20,26)
• InChIKey: HESYYKDTFYAKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(1-benzothien-2-ylmethyl)-3-piperidinyl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.693775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95094526
• LogD (pH = 7.4): 0.7788388
• Log P: 2.007441
• 摩尔折射率: 116.1809 cm^3
• 极化性: 40.935772 Å^3
• 极化表面积: 83.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.1
• 极化表面积: 83.28 Å^2