(3R,4R)-1-(3-chloro-4-fluorobenzoyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 723997
• 分子式: C18H23ClFNO3
• 平均质量: 355.8315232
• 单一同位素质量: 355.1350495
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H23ClFNO3/c1-12-11-21(17(22)13-2-3-16(20)15(19)10-13)7-6-18(12,23)14-4-8-24-9-5-14/h2-3,10,12,14,23H,4-9,11H2,1H3/t12-,18+/m1/s1
• InChIKey: JCZBWPWJHULUMX-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-chloro-4-fluorobenzoyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(3-chloro-4-fluorobenzoyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(3-chloro-4-fluorobenzoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1609235
• LogD (pH = 7.4): 2.1609235
• Log P: 2.1609235
• 摩尔折射率: 91.2748 cm^3
• 极化性: 34.91571 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2