N-(2-methoxyethyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 578717
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(SC)cc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H27N5O2S/c1-26-11-9-20-19(25)18-14-24(22-21-18)16-4-3-10-23(13-16)12-15-5-7-17(27-2)8-6-15/h5-8,14,16H,3-4,9-13H2,1-2H3,(H,20,25)
• InChIKey: PYCONCVRDJTZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-{1-[4-(methylthio)benzyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.053655155
• LogD (pH = 7.4): 1.687495
• Log P: 2.2703204
• 摩尔折射率: 120.5668 cm^3
• 极化性: 41.572193 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.0
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6