2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 627910
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C19H26N4OS/c1-14-17(25-19(20)21-14)18(24)22(2)12-16-8-10-23(11-9-16)13-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H2,20,21)
• InChIKey: PZZHCWXVAQUZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-[(1-benzyl-4-piperidinyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.828939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9361073
• LogD (pH = 7.4): 0.66524976
• Log P: 2.2610447
• 摩尔折射率: 103.5692 cm^3
• 极化性: 38.966305 Å^3
• 极化表面积: 62.46 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: 1.36
• LOG S: -2.98
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5