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

• ChemBase编号: 721513
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C18H23N3OS/c1-13-20-16(15-8-4-3-5-9-15)17(23-13)18(22)19-11-14-7-6-10-21(2)12-14/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,19,22)
• InChIKey: GSTGMWDGCZFXKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5822837
• LogD (pH = 7.4): 1.0822042
• Log P: 2.5238984
• 摩尔折射率: 94.4008 cm^3
• 极化性: 37.354885 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4