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

• ChemBase编号: 468620
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H33N3O2/c1-17-18(2)23(28-4)9-8-19(17)15-26-14-11-21(22(27)16-26)25(3)13-10-20-7-5-6-12-24-20/h5-9,12,21-22,27H,10-11,13-16H2,1-4H3/t21-,22-/m1/s1
• InChIKey: YJCRQXKIKLWMBP-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5539389
• LogD (pH = 7.4): 0.96561456
• Log P: 2.9456108
• 摩尔折射率: 114.3274 cm^3
• 极化性: 44.521824 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: 3.07
• LOG S: -2.54
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6