[(3S,5R)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 789765
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@@H](CO)C[C@@H](C1)CN1CCOCC1
• InChI: InChI=1S/C18H28N2O4S/c1-25-13-16-2-3-17(24-16)18(22)20-10-14(8-15(11-20)12-21)9-19-4-6-23-7-5-19/h2-3,14-15,21H,4-13H2,1H3/t14-,15+/m1/s1
• InChIKey: BKCKXGSEWHFSQE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-{5-[(methylthio)methyl]-2-furoyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.423973
• LogD (pH = 7.4): 0.046663497
• Log P: 0.24692148
• 摩尔折射率: 100.394 cm^3
• 极化性: 38.44963 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.23
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6