(3R,4R)-4-cyclobutyl-3-methyl-1-(quinoxalin-2-yl)piperidin-4-ol

• ChemBase编号: 697362
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H23N3O/c1-13-12-21(10-9-18(13,22)14-5-4-6-14)17-11-19-15-7-2-3-8-16(15)20-17/h2-3,7-8,11,13-14,22H,4-6,9-10,12H2,1H3/t13-,18+/m1/s1
• InChIKey: BOAZXXBMBPZGNU-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-(quinoxalin-2-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-(quinoxalin-2-yl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-quinoxalin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.279604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9469938
• LogD (pH = 7.4): 2.9478664
• Log P: 2.9478776
• 摩尔折射率: 86.7658 cm^3
• 极化性: 34.785442 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.38
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2