methyl({2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})(thiophen-2-ylmethyl)amine

• ChemBase编号: 542982
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nnn(c1)CCN(Cc1sccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1cccs1)CCn1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C16H23N5OS/c1-19(12-14-6-5-11-23-14)9-10-21-13-15(17-18-21)16(22)20-7-3-2-4-8-20/h5-6,11,13H,2-4,7-10,12H2,1H3
• InChIKey: MUYCMOXCCCCWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})(thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl({2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl})(thiophen-2-ylmethyl)amine
• 别名: N-methyl-2-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-N-(2-thienylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42925334
• LogD (pH = 7.4): 1.3448803
• Log P: 2.210438
• 摩尔折射率: 103.4818 cm^3
• 极化性: 34.667145 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6