4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide

• ChemBase编号: 635848
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2ccsc2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)Nc1cscc1
• InChI: InChI=1S/C15H21N5O2S/c1-22-10-14-9-20(18-17-14)8-12-2-5-19(6-3-12)15(21)16-13-4-7-23-11-13/h4,7,9,11-12H,2-3,5-6,8,10H2,1H3,(H,16,21)
• InChIKey: RFDDAOKFBXXUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide
• 别名: 4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-3-thienyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.343234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3799198
• LogD (pH = 7.4): 1.3799161
• Log P: 1.3799208
• 摩尔折射率: 101.1412 cm^3
• 极化性: 33.370155 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5