1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 601008
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CSc1scc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C19H25N3OS2/c1-15-13-24-19(20-15)25-14-18(23)22-10-6-9-17(12-22)21(2)11-16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14H2,1-2H3
• InChIKey: RGPRLAZAEJOWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: N-benzyl-N-methyl-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.745642
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.036901172
• LogD (pH = 7.4): 1.7290903
• Log P: 3.091617
• 摩尔折射率: 105.7808 cm^3
• 极化性: 41.10791 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.07
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6