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

• ChemBase编号: 543075
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(SC)ccc1)O)N1CCOCC1
• Canonical SMILES: CSc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H26N2O2S/c1-22-15-4-2-3-14(11-15)12-18-6-5-16(17(20)13-18)19-7-9-21-10-8-19/h2-4,11,16-17,20H,5-10,12-13H2,1H3/t16-,17-/m1/s1
• InChIKey: XTIQHMXAXHINDF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[3-(methylthio)benzyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5407245
• LogD (pH = 7.4): 0.64160806
• Log P: 1.6608707
• 摩尔折射率: 92.9823 cm^3
• 极化性: 36.532856 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.46
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3