(3R,4R)-4-amino-1-({2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)piperidin-3-ol

• ChemBase编号: 649956
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: N1(Cc2c(OCc3c(F)cccc3)c(OC)ccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: COc1cccc(c1OCc1ccccc1F)CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C20H25FN2O3/c1-25-19-8-4-6-14(11-23-10-9-17(22)18(24)12-23)20(19)26-13-15-5-2-3-7-16(15)21/h2-8,17-18,24H,9-13,22H2,1H3/t17-,18-/m1/s1
• InChIKey: XXCCEIVTTMUZPQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-({2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-({2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0232782
• LogD (pH = 7.4): -0.37804833
• Log P: 1.9873582
• 摩尔折射率: 98.835 cm^3
• 极化性: 38.59951 Å^3
• 极化表面积: 67.95 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.44
• 极化表面积: 67.95 Å^2
• 可自由旋转的化学键: 6