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

• ChemBase编号: 574946
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(ncc(CN2CC(CO)(CCCc3ccccc3)CCC2)cn1)SC
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H29N3OS/c1-26-20-22-13-19(14-23-20)15-24-12-6-11-21(16-24,17-25)10-5-9-18-7-3-2-4-8-18/h2-4,7-8,13-14,25H,5-6,9-12,15-17H2,1H3
• InChIKey: YELBZFPAXJMXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0550818
• LogD (pH = 7.4): 3.7054079
• Log P: 4.078214
• 摩尔折射率: 110.6543 cm^3
• 极化性: 42.8163 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.06
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7