(3S,4R)-4-(hydroxymethyl)-1-(4-methoxy-2-methylbenzoyl)piperidin-3-ol

• ChemBase编号: 398280
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C15H21NO4/c1-10-7-12(20-2)3-4-13(10)15(19)16-6-5-11(9-17)14(18)8-16/h3-4,7,11,14,17-18H,5-6,8-9H2,1-2H3/t11-,14-/m1/s1
• InChIKey: NFRGJHRIERJKJL-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(4-methoxy-2-methylbenzoyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(4-methoxy-2-methylbenzoyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-(4-methoxy-2-methylbenzoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3723016
• LogD (pH = 7.4): 0.3723018
• Log P: 0.37230182
• 摩尔折射率: 76.2392 cm^3
• 极化性: 29.03173 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -1.27
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3