(3S,4R)-4-(hydroxymethyl)-1-[4-(3-methylphenoxy)benzoyl]piperidin-3-ol

• ChemBase编号: 400812
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C(=O)c2ccc(Oc3cc(ccc3)C)cc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H23NO4/c1-14-3-2-4-18(11-14)25-17-7-5-15(6-8-17)20(24)21-10-9-16(13-22)19(23)12-21/h2-8,11,16,19,22-23H,9-10,12-13H2,1H3/t16-,19-/m1/s1
• InChIKey: NEHFQMVNVTYJHP-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[4-(3-methylphenoxy)benzoyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-[4-(3-methylphenoxy)benzoyl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[4-(3-methylphenoxy)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.03026
• LogD (pH = 7.4): 2.0302603
• Log P: 2.0302603
• 摩尔折射率: 96.0168 cm^3
• 极化性: 36.812572 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.18
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4