methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 534944
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(c(nns1)C)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1snnc1C
• InChI: InChI=1S/C17H25N5S/c1-13-4-5-16(19-10-13)17(6-8-18-9-7-17)12-22(3)11-15-14(2)20-21-23-15/h4-5,10,18H,6-9,11-12H2,1-3H3
• InChIKey: WCTNSDVSVPHPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• 别名: N-methyl-1-[4-(5-methylpyridin-2-yl)piperidin-4-yl]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4076886
• LogD (pH = 7.4): -0.94298977
• Log P: 2.0649529
• 摩尔折射率: 95.2541 cm^3
• 极化性: 36.44963 Å^3
• 极化表面积: 53.94 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.38
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5