N,4-dimethyl-5-[3-(3-methylphenyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 643462
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H23N3OS/c1-12-6-4-7-14(10-12)15-8-5-9-21(11-15)17(22)16-13(2)20-18(19-3)23-16/h4,6-7,10,15H,5,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: DDYTUIXGXHAIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-5-[3-(3-methylphenyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N,4-dimethyl-5-[3-(3-methylphenyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N,4-dimethyl-5-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.841206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2132435
• LogD (pH = 7.4): 3.2134306
• Log P: 3.213433
• 摩尔折射率: 95.9307 cm^3
• 极化性: 35.523556 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3