N-methyl-4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 338635
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O2S/c1-12-3-5-13(6-4-12)22-14-7-9-20(10-8-14)16(21)15-11-23-17(18-2)19-15/h3-6,11,14H,7-10H2,1-2H3,(H,18,19)
• InChIKey: QBQMKGVKJGCZAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6385343
• LogD (pH = 7.4): 2.638542
• Log P: 2.6385422
• 摩尔折射率: 92.4587 cm^3
• 极化性: 34.460133 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.85
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4