(3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 513503
• 分子式: C18H25ClFNO2
• 平均质量: 341.8480032
• 单一同位素质量: 341.15578495
• SMILES: [C@]1([C@@H](CN(Cc2c(ccc(c2)F)Cl)CC1)C)(C1CCOCC1)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cl
• InChI: InChI=1S/C18H25ClFNO2/c1-13-11-21(12-14-10-16(20)2-3-17(14)19)7-6-18(13,22)15-4-8-23-9-5-15/h2-3,10,13,15,22H,4-9,11-12H2,1H3/t13-,18+/m1/s1
• InChIKey: RSBOSXUZYKHQDD-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(2-chloro-5-fluorobenzyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71084136
• LogD (pH = 7.4): 2.387622
• Log P: 2.804328
• 摩尔折射率: 90.9457 cm^3
• 极化性: 35.349953 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.77
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3