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

• ChemBase编号: 667487
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H33N3O3/c1-3-29-23-8-7-18(14-19(23)17-27)15-26-13-10-21(22(28)16-26)25(2)12-9-20-6-4-5-11-24-20/h4-8,11,14,21-22,27-28H,3,9-10,12-13,15-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: CWECUGMEJNQPCA-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5541553
• LogD (pH = 7.4): -0.3336954
• Log P: 1.5082263
• 摩尔折射率: 115.8095 cm^3
• 极化性: 45.27719 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.21
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 7