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

• ChemBase编号: 776025
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C(=O)CCc2cnccc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)CCc1cccnc1
• InChI: InChI=1S/C14H21N3O2/c1-19-13-10-17(8-6-12(13)15)14(18)5-4-11-3-2-7-16-9-11/h2-3,7,9,12-13H,4-6,8,10,15H2,1H3/t12-,13+/m1/s1
• InChIKey: XYVCHGHVPWGBKW-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.41373
• LogD (pH = 7.4): -2.230565
• Log P: -0.3576905
• 摩尔折射率: 72.6554 cm^3
• 极化性: 28.70233 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -0.8
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4