(3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 845909
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(CN2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C)F
• InChI: InChI=1S/C21H28FN3O2/c1-24(11-8-17-5-3-4-10-23-17)20-9-12-25(15-21(20)26)14-16-13-18(27-2)6-7-19(16)22/h3-7,10,13,20-21,26H,8-9,11-12,14-15H2,1-2H3/t20-,21-/m1/s1
• InChIKey: ICXBLPWXXOKFFW-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-(2-fluoro-5-methoxybenzyl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5590729
• LogD (pH = 7.4): 0.2718535
• Log P: 2.06147
• 摩尔折射率: 104.4614 cm^3
• 极化性: 40.630276 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: 2.45
• LOG S: -1.99
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6