(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase编号: 461999
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(ncc(CN2CCC(CC2)(CO)CCOc2ccccc2)cn1)SC
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C20H27N3O2S/c1-26-19-21-13-17(14-22-19)15-23-10-7-20(16-24,8-11-23)9-12-25-18-5-3-2-4-6-18/h2-6,13-14,24H,7-12,15-16H2,1H3
• InChIKey: RGXRJFMMUSDJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• 别名: [1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8844938
• LogD (pH = 7.4): 2.4866889
• Log P: 2.7968383
• 摩尔折射率: 107.6999 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: -3.69
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7