(3S,4R)-3-ethyl-4-methyl-1-[2-(pyridin-4-yl)quinoline-4-carbonyl]piperidin-4-ol

• ChemBase编号: 747502
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C23H25N3O2/c1-3-17-15-26(13-10-23(17,2)28)22(27)19-14-21(16-8-11-24-12-9-16)25-20-7-5-4-6-18(19)20/h4-9,11-12,14,17,28H,3,10,13,15H2,1-2H3/t17-,23+/m0/s1
• InChIKey: KFRNDPVINJGYHX-GAJHUEQPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[2-(pyridin-4-yl)quinoline-4-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[2-(pyridin-4-yl)quinoline-4-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(2-pyridin-4-ylquinolin-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.748284
• LogD (pH = 7.4): 2.766585
• Log P: 2.7668247
• 摩尔折射率: 108.8383 cm^3
• 极化性: 44.50931 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3