1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 592977
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: N1(C(=O)COc2cnccc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)COc1cccnc1
• InChI: InChI=1S/C13H19N3O3/c1-18-12-8-16(6-4-11(12)14)13(17)9-19-10-3-2-5-15-7-10/h2-3,5,7,11-12H,4,6,8-9,14H2,1H3/t11-,12+/m1/s1
• InChIKey: BOMWJGIOILWINN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: (3S*,4R*)-3-methoxy-1-[(pyridin-3-yloxy)acetyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.55911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1494827
• LogD (pH = 7.4): -2.9921556
• Log P: -1.1196954
• 摩尔折射率: 69.2946 cm^3
• 极化性: 27.564367 Å^3
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -1.74
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4