N-[2-(1-methylpiperidin-3-yl)ethyl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide

• ChemBase编号: 661256
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(scc1C(C)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C15H25N3OS/c1-11(2)13-10-20-15(17-13)14(19)16-7-6-12-5-4-8-18(3)9-12/h10-12H,4-9H2,1-3H3,(H,16,19)
• InChIKey: QQRROMFPNQICNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide
• IUPAC传统名: 4-isopropyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1,3-thiazole-2-carboxamide
• 别名: 4-isopropyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.36484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96780837
• LogD (pH = 7.4): 0.38952035
• Log P: 2.3907676
• 摩尔折射率: 83.3817 cm^3
• 极化性: 31.934484 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5