2-(piperidin-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 544530
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C19H25N5OS/c25-18(20-8-11-26-17-14-21-23-22-17)19(24-9-4-1-5-10-24)12-15-6-2-3-7-16(15)13-19/h2-3,6-7,14H,1,4-5,8-13H2,(H,20,25)(H,21,22,23)
• InChIKey: NXFITGZFQHORGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(piperidin-1-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(1-piperidinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.409315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.065391034
• LogD (pH = 7.4): 1.6049054
• Log P: 1.655857
• 摩尔折射率: 105.6696 cm^3
• 极化性: 40.44337 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.71
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6