2,4-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 732207
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(c(nc(s1)C)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H28N4OS/c1-12-16(23-13(2)18-12)17(22)19-14-5-4-8-21(11-14)15-6-9-20(3)10-7-15/h14-15H,4-11H2,1-3H3,(H,19,22)
• InChIKey: GNGSYQLOTWSEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.779639
• LogD (pH = 7.4): -1.2384953
• Log P: 0.6042445
• 摩尔折射率: 94.7392 cm^3
• 极化性: 36.333008 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.64
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3