(3S,4R)-3-methoxy-1-[(6-methylquinolin-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 496709
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c2c(nccc2)ccc1C)CN1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H23N3O/c1-12-5-6-16-13(4-3-8-19-16)14(12)10-20-9-7-15(18)17(11-20)21-2/h3-6,8,15,17H,7,9-11,18H2,1-2H3/t15-,17+/m1/s1
• InChIKey: GTFHNLTXTYTSCU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-[(6-methylquinolin-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-[(6-methylquinolin-5-yl)methyl]piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-[(6-methylquinolin-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7057922
• LogD (pH = 7.4): -1.2327073
• Log P: 1.7497282
• 摩尔折射率: 84.7933 cm^3
• 极化性: 34.666744 Å^3
• 极化表面积: 51.38 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: 1.28
• LOG S: -1.37
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 3