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

• ChemBase编号: 498273
• 分子式: C18H23N3OS2
• 平均质量: 361.52472
• 单一同位素质量: 361.12825437
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC(CC1)Sc1cccc(c1)C)C
• InChI: InChI=1S/C18H23N3OS2/c1-12-5-4-6-15(11-12)23-14-7-9-21(10-8-14)17(22)16-13(2)20-18(19-3)24-16/h4-6,11,14H,7-10H2,1-3H3,(H,19,20)
• InChIKey: OMSGOKBOFYYTFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.841698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.094644
• LogD (pH = 7.4): 3.0948315
• Log P: 3.0948339
• 摩尔折射率: 103.6004 cm^3
• 极化性: 38.572453 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.94
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4