N,4-dimethyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-amine

• ChemBase编号: 357376
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)(C)c1ccccc1)C
• InChI: InChI=1S/C18H23N3OS/c1-13-15(23-17(19-3)20-13)16(22)21-11-7-10-18(2,12-21)14-8-5-4-6-9-14/h4-6,8-9H,7,10-12H2,1-3H3,(H,19,20)
• InChIKey: KEOCOKUXBURWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-amine
• IUPAC传统名: N,4-dimethyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-amine
• 别名: N,4-dimethyl-5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-1,3-thiazol-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -5.11
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.35

JChem

• 摩尔折射率: 95.2876 cm^3
• 极化性: 35.59966 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.840955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0778232
• LogD (pH = 7.4): 3.07801
• Log P: 3.0780125