1-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 653631
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C1(CCN(Cc2cnc(nc2)SC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H23N3OS/c1-15(23)19(17-6-4-3-5-7-17)8-10-22(11-9-19)14-16-12-20-18(24-2)21-13-16/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: QNFCRQDUBOYNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenylpiperidin-4-yl)ethanone
• 别名: 1-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.619272
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.766684
• LogD (pH = 7.4): 3.207768
• Log P: 3.3906898
• 摩尔折射率: 100.4989 cm^3
• 极化性: 38.65384 Å^3
• 极化表面积: 46.09 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.4
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5