(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol

• ChemBase编号: 495623
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(ncc(CN2CC(CO)(CCOc3ccccc3)CCC2)cn1)SC
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)SC)CCOc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-26-19-21-12-17(13-22-19)14-23-10-5-8-20(15-23,16-24)9-11-25-18-6-3-2-4-7-18/h2-4,6-7,12-13,24H,5,8-11,14-16H2,1H3
• InChIKey: SUOAMMUHPQAMLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol
• 别名: [1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1068133
• LogD (pH = 7.4): 2.6763992
• Log P: 2.9527457
• 摩尔折射率: 107.5459 cm^3
• 极化性: 41.716114 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.53
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7