[(4-ethyl-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 351182
• 分子式: C18H29N5S
• 平均质量: 347.52136
• 单一同位素质量: 347.21436695
• SMILES: n1(c(nnc1C1CCN(Cc2c(ccs2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1sccc1C)CN(C)C
• InChI: InChI=1S/C18H29N5S/c1-5-23-17(13-21(3)4)19-20-18(23)15-6-9-22(10-7-15)12-16-14(2)8-11-24-16/h8,11,15H,5-7,9-10,12-13H2,1-4H3
• InChIKey: WWDQICVXSKNGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(3-methyl-2-thienyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0615852
• LogD (pH = 7.4): 0.51500666
• Log P: 2.2498379
• 摩尔折射率: 103.4547 cm^3
• 极化性: 38.683216 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.71
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6