(3S,4R)-4-methyl-3-(2-methylpropyl)-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 698372
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1c(c(nc2c1cccc2)C)CN1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C20H29N3O/c1-14(2)11-16-12-23(10-9-20(16,4)24)13-19-15(3)21-17-7-5-6-8-18(17)22-19/h5-8,14,16,24H,9-13H2,1-4H3/t16-,20+/m0/s1
• InChIKey: AGRYCMGAMWISLX-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07391005
• LogD (pH = 7.4): 1.8480409
• Log P: 2.7074335
• 摩尔折射率: 96.5919 cm^3
• 极化性: 39.53688 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.05
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4