(3R,4R)-1-[(2-methoxy-4-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 723415
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N1(Cc2c(cc(cc2)C)OC)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(cc1OC)C
• InChI: InChI=1S/C18H29NO3/c1-14-5-6-16(17(11-14)22-4)13-19-9-7-18(20,8-10-21-3)15(2)12-19/h5-6,11,15,20H,7-10,12-13H2,1-4H3/t15-,18-/m1/s1
• InChIKey: DOVYUPLKYWLFGX-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-methoxy-4-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-methoxy-4-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-1-(2-methoxy-4-methylbenzyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.40562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84678984
• LogD (pH = 7.4): 0.90914077
• Log P: 2.0045288
• 摩尔折射率: 90.0443 cm^3
• 极化性: 35.131622 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.95
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6