N-[(5-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 472485
• 分子式: C18H26N2O4S2
• 平均质量: 398.54004
• 单一同位素质量: 398.13339932
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H26N2O4S2/c1-13-7-9-25-18(13)16-6-8-20(12-17(16)21)11-15-5-4-14(24-15)10-19(2)26(3,22)23/h4-5,7,9,16-17,21H,6,8,10-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: UNCBRMUFGGTUND-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-[(5-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.351749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2186947
• LogD (pH = 7.4): 0.5466066
• Log P: 1.2587624
• 摩尔折射率: 103.3404 cm^3
• 极化性: 40.471928 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.36
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5