dimethyl({4-methyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 603544
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cscc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cscc1)C
• InChI: InChI=1S/C16H23N5OS/c1-19(2)10-14-17-18-15(20(14)3)12-5-4-7-21(9-12)16(22)13-6-8-23-11-13/h6,8,11-12H,4-5,7,9-10H2,1-3H3
• InChIKey: RSBDATJZADTGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(3-thienylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2779812
• LogD (pH = 7.4): 0.7084852
• Log P: 0.75967216
• 摩尔折射率: 94.0559 cm^3
• 极化性: 34.669346 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.06
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4