(3R,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 717058
• 分子式: C17H25F2NO3
• 平均质量: 329.3821064
• 单一同位素质量: 329.18025011
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C17H25F2NO3/c1-12-10-20(8-6-17(12,21)7-9-22-2)11-13-15(23-3)5-4-14(18)16(13)19/h4-5,12,21H,6-11H2,1-3H3/t12-,17-/m1/s1
• InChIKey: QRXASPJSZNTBPK-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2,3-difluoro-6-methoxybenzyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22669543
• LogD (pH = 7.4): 1.6185677
• Log P: 1.7765113
• 摩尔折射率: 85.4359 cm^3
• 极化性: 32.7561 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: 1.46
• LOG S: -1.84
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6