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

• ChemBase编号: 382579
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C)C
• InChI: InChI=1S/C20H28N4OS/c1-15-18(26-20(21-2)22-15)19(25)23(3)17-10-7-12-24(14-17)13-11-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-14H2,1-3H3,(H,21,22)
• InChIKey: AHUGHVRQVOOABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(methylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-2-(methylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• 别名: N,4-dimethyl-2-(methylamino)-N-[1-(2-phenylethyl)-3-piperidinyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.840579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28328452
• LogD (pH = 7.4): 2.0556302
• Log P: 2.8482122
• 摩尔折射率: 108.7788 cm^3
• 极化性: 40.732708 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: 3.59
• LOG S: -4.36
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5