4-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 822560
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nc(s1)N)C
• Canonical SMILES: Nc1sc(c(n1)C)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H21N3OS2/c1-11-5-3-4-6-14(11)22-13-7-9-20(10-8-13)16(21)15-12(2)19-17(18)23-15/h3-6,13H,7-10H2,1-2H3,(H2,18,19)
• InChIKey: LSDRLDYCNLEEPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.825515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7907827
• LogD (pH = 7.4): 2.7931
• Log P: 2.7931297
• 摩尔折射率: 98.107 cm^3
• 极化性: 36.734226 Å^3
• 极化表面积: 59.22 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: 2.28
• LOG S: -3.68
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3