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

• ChemBase编号: 373214
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(C[C@H]([C@H](CC1)CO)O)Cc1ccc(Oc2ccc(Cl)cc2)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClNO3/c20-16-3-7-18(8-4-16)24-17-5-1-14(2-6-17)11-21-10-9-15(13-22)19(23)12-21/h1-8,15,19,22-23H,9-13H2/t15-,19-/m1/s1
• InChIKey: XTPFEURUSCHEFW-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.206187
• LogD (pH = 7.4): 1.9780953
• Log P: 2.764288
• 摩尔折射率: 95.4513 cm^3
• 极化性: 37.43655 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.4
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5