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

• ChemBase编号: 756345
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C19H25N3OS2/c1-14-6-4-5-7-17(14)25-15-8-10-22(11-9-15)19(23)16-13-24-18(20-16)12-21(2)3/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: QDJHIUVHJZMIFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2947545
• LogD (pH = 7.4): 3.047751
• Log P: 3.0744097
• 摩尔折射率: 107.0554 cm^3
• 极化性: 40.88263 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.1
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5