(3R,4R)-4-amino-1-(7,8-dimethylquinolin-4-yl)piperidin-3-ol

• ChemBase编号: 573891
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: N1(c2c3c(c(c(cc3)C)C)ncc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1ccnc2c1ccc(c2C)C
• InChI: InChI=1S/C16H21N3O/c1-10-3-4-12-14(5-7-18-16(12)11(10)2)19-8-6-13(17)15(20)9-19/h3-5,7,13,15,20H,6,8-9,17H2,1-2H3/t13-,15-/m1/s1
• InChIKey: YURLJIHKGQJASG-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-(7,8-dimethylquinolin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-(7,8-dimethylquinolin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-(7,8-dimethylquinolin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.225014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5286245
• LogD (pH = 7.4): -1.1260859
• Log P: 1.7866702
• 摩尔折射率: 80.9692 cm^3
• 极化性: 32.257847 Å^3
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.37
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 1