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

• ChemBase编号: 339759
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-17(13-7-4-3-5-8-13)9-6-10-20(12-17)15(21)14-11-22-16(18-2)19-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,18,19)
• InChIKey: PQCQBHPBUBAOCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2000453
• LogD (pH = 7.4): 3.2000532
• Log P: 3.2000532
• 摩尔折射率: 90.54 cm^3
• 极化性: 33.83892 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: 1.89
• LOG S: -5.09
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3