(3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 347277
• 分子式: C15H22ClNO3
• 平均质量: 299.79308
• 单一同位素质量: 299.12882125
• SMILES: N1(C[C@@H]([C@H](CC1)CO)O)CCOc1c(cc(cc1)C)Cl
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)CCOc1ccc(cc1Cl)C
• InChI: InChI=1S/C15H22ClNO3/c1-11-2-3-15(13(16)8-11)20-7-6-17-5-4-12(10-18)14(19)9-17/h2-3,8,12,14,18-19H,4-7,9-10H2,1H3/t12-,14+/m1/s1
• InChIKey: BWMMEHFVZJHDFW-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2178415
• LogD (pH = 7.4): 1.3855237
• Log P: 1.6969986
• 摩尔折射率: 80.1913 cm^3
• 极化性: 31.439413 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: 1.88
• LOG S: -1.98
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5