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

• ChemBase编号: 842187
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)NCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccsc1)NCc1ccccc1C
• InChI: InChI=1S/C20H23N5OS/c1-15-4-2-3-5-16(15)12-21-20(26)24-9-6-18(7-10-24)25-13-19(22-23-25)17-8-11-27-14-17/h2-5,8,11,13-14,18H,6-7,9-10,12H2,1H3,(H,21,26)
• InChIKey: ZWHHRIPZVWKQDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2154722
• LogD (pH = 7.4): 3.2154732
• Log P: 3.2154732
• 摩尔折射率: 118.1379 cm^3
• 极化性: 41.73659 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.42
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4