(3S,4R)-4-(hydroxymethyl)-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]piperidin-3-ol

• ChemBase编号: 515686
• 分子式: C17H25NO5S
• 平均质量: 355.4491
• 单一同位素质量: 355.14534391
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)CO)O)c1c2c(c(cc1)OC)CCCC2
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)S(=O)(=O)c1ccc(c2c1CCCC2)OC
• InChI: InChI=1S/C17H25NO5S/c1-23-16-6-7-17(14-5-3-2-4-13(14)16)24(21,22)18-9-8-12(11-19)15(20)10-18/h6-7,12,15,19-20H,2-5,8-11H2,1H3/t12-,15-/m1/s1
• InChIKey: KDQDNIFLWLHTMG-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(4-methoxy-5,6,7,8-tetrahydro-1-naphthalenyl)sulfonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4065075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0665251
• LogD (pH = 7.4): 1.0665251
• Log P: 1.0665251
• 摩尔折射率: 91.7597 cm^3
• 极化性: 36.2193 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3