(3R,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 853462
• 分子式: C19H31NO4
• 平均质量: 337.45374
• 单一同位素质量: 337.22530848
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C19H31NO4/c1-15-12-20(9-7-19(15,21)8-10-22-2)13-16-5-6-18(24-4)17(11-16)14-23-3/h5-6,11,15,21H,7-10,12-14H2,1-4H3/t15-,19-/m1/s1
• InChIKey: KDJPAMUARVWMKM-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.456419
• LogD (pH = 7.4): 0.30420706
• Log P: 1.3668841
• 摩尔折射率: 96.5702 cm^3
• 极化性: 37.735645 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.56
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8