(2R,6S)-4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2,6-dimethylmorpholine

• ChemBase编号: 598146
• 分子式: C19H27ClN2O5S
• 平均质量: 430.94608
• 单一同位素质量: 430.13292065
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3C[C@@H](O[C@@H](C3)C)C)cc2)Cl)CC1)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27ClN2O5S/c1-13-11-21(12-14(2)26-13)19(23)15-4-5-18(17(20)10-15)27-16-6-8-22(9-7-16)28(3,24)25/h4-5,10,13-14,16H,6-9,11-12H2,1-3H3/t13-,14+
• InChIKey: YEDHYCMQEUSFRZ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0810003
• LogD (pH = 7.4): 1.0810006
• Log P: 1.0810006
• 摩尔折射率: 107.4332 cm^3
• 极化性: 42.48189 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.99
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3