1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 619137
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CSc2ccncc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C19H23N3O2S/c1-24-17-6-4-15(5-7-17)21-16-3-2-12-22(13-16)19(23)14-25-18-8-10-20-11-9-18/h4-11,16,21H,2-3,12-14H2,1H3
• InChIKey: JVRQVQBYKGATHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: N-(4-methoxyphenyl)-1-[(4-pyridinylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.832474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.353824
• LogD (pH = 7.4): 1.7658831
• Log P: 1.7732418
• 摩尔折射率: 102.465 cm^3
• 极化性: 39.096996 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.77
• LOG S: -3.69
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5