(3R,4R)-3-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 712640
• 分子式: C19H29NO2S
• 平均质量: 335.50406
• 单一同位素质量: 335.19190017
• SMILES: [C@]1([C@@H](CN(CC1)Cc1ccc(SC)cc1)C)(C1CCOCC1)O
• Canonical SMILES: CSc1ccc(cc1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H29NO2S/c1-15-13-20(14-16-3-5-18(23-2)6-4-16)10-9-19(15,21)17-7-11-22-12-8-17/h3-6,15,17,21H,7-14H2,1-2H3/t15-,19+/m1/s1
• InChIKey: IUASUXFIXIKKQS-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[4-(methylthio)benzyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24231063
• LogD (pH = 7.4): 1.496331
• Log P: 2.6857984
• 摩尔折射率: 98.6834 cm^3
• 极化性: 38.69435 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.63
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4