(3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 636343
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H28FN3O2/c1-24(11-8-17-5-3-4-10-23-17)19-9-12-25(15-20(19)26)14-16-6-7-21(27-2)18(22)13-16/h3-7,10,13,19-20,26H,8-9,11-12,14-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: IQORGBXCNYNJFN-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-(3-fluoro-4-methoxybenzyl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6663443
• LogD (pH = 7.4): 0.2634686
• Log P: 2.06147
• 摩尔折射率: 104.4614 cm^3
• 极化性: 40.630898 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.02
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6