(3S,4R)-4-(hydroxymethyl)-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 636604
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(CN2C[C@H]([C@H](CC2)CO)O)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N2O5S/c20-13-15-5-6-18(12-17(15)21)11-14-1-3-16(4-2-14)25(22,23)19-7-9-24-10-8-19/h1-4,15,17,20-21H,5-13H2/t15-,17-/m1/s1
• InChIKey: WYPQHCLMZSMFFM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[4-(4-morpholinylsulfonyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451213
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3748643
• LogD (pH = 7.4): -0.7932876
• Log P: -0.5051615
• 摩尔折射率: 95.4315 cm^3
• 极化性: 37.907875 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: -0.61
• LOG S: -0.37
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4