(3S,4R)-3-ethyl-4-methyl-1-(2-methylquinolin-4-yl)piperidin-4-ol

• ChemBase编号: 652362
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N1(c2c3c(nc(c2)C)cccc3)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C18H24N2O/c1-4-14-12-20(10-9-18(14,3)21)17-11-13(2)19-16-8-6-5-7-15(16)17/h5-8,11,14,21H,4,9-10,12H2,1-3H3/t14-,18+/m0/s1
• InChIKey: PTFNHGPEVSUAMV-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-(2-methylquinolin-4-yl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-(2-methylquinolin-4-yl)piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-(2-methylquinolin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1027901
• LogD (pH = 7.4): 1.6997331
• Log P: 2.892843
• 摩尔折射率: 86.3793 cm^3
• 极化性: 34.511055 Å^3
• 极化表面积: 36.36 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: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.55
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2