N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 419443
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc(sc1)NC)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4OS/c1-20-19-21-17(14-25-19)18(24)22(2)12-16-8-10-23(11-9-16)13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,21)
• InChIKey: JAUUTGWSCIXFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.208853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5100074
• LogD (pH = 7.4): 1.0890243
• Log P: 2.6847894
• 摩尔折射率: 104.315 cm^3
• 极化性: 39.04517 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.75
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6