(2R,6S)-4-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 709875
• 分子式: C16H24ClN3O
• 平均质量: 309.83426
• 单一同位素质量: 309.16079008
• SMILES: N1(C2CCN(c3ncccc3Cl)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C16H24ClN3O/c1-12-10-20(11-13(2)21-12)14-5-8-19(9-6-14)16-15(17)4-3-7-18-16/h3-4,7,12-14H,5-6,8-11H2,1-2H3/t12-,13+
• InChIKey: SWNKMGIAYUEHDF-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-(3-chloro-2-pyridinyl)-4-piperidinyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20254283
• LogD (pH = 7.4): 2.002821
• Log P: 2.7035751
• 摩尔折射率: 86.8112 cm^3
• 极化性: 33.47493 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.99
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 2