(3R,4S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 787085
• 分子式: C15H22FNO2
• 平均质量: 267.3390832
• 单一同位素质量: 267.16345717
• SMILES: c1(CN2C[C@H]([C@](CC2)(O)C)C)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CC[C@]([C@@H](C1)C)(C)O)F
• InChI: InChI=1S/C15H22FNO2/c1-11-9-17(7-6-15(11,2)18)10-12-8-13(16)4-5-14(12)19-3/h4-5,8,11,18H,6-7,9-10H2,1-3H3/t11-,15+/m1/s1
• InChIKey: IRWDMMOTVMRVOF-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(5-fluoro-2-methoxybenzyl)-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.718037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37247816
• LogD (pH = 7.4): 1.3738568
• Log P: 1.9776331
• 摩尔折射率: 74.0592 cm^3
• 极化性: 28.64966 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: 1.98
• LOG S: -1.83
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3