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

• ChemBase编号: 455227
• 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(cc(cc2)F)Cl)CC1)C)(C1CCOCC1)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H25ClFNO2/c1-13-11-21(12-14-2-3-16(20)10-17(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: XOOCAXUPDDVFRO-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(2-chloro-4-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): 0.6925
• LogD (pH = 7.4): 2.3756523
• Log P: 2.804328
• 摩尔折射率: 90.9457 cm^3
• 极化性: 35.357616 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: 2.05
• LOG S: -2.44
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3