(3S,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 755351
• 分子式: C18H22FNO2S
• 平均质量: 335.4361832
• 单一同位素质量: 335.13552817
• SMILES: c1([C@H]2[C@@H](CN(Cc3c(cc(cc3)OC)F)CC2)O)c(ccs1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H22FNO2S/c1-12-6-8-23-18(12)15-5-7-20(11-17(15)21)10-13-3-4-14(22-2)9-16(13)19/h3-4,6,8-9,15,17,21H,5,7,10-11H2,1-2H3/t15-,17-/m1/s1
• InChIKey: DWUNOKIOIUAIIU-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(2-fluoro-4-methoxybenzyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6056693
• LogD (pH = 7.4): 3.2443314
• Log P: 3.6002154
• 摩尔折射率: 91.3367 cm^3
• 极化性: 34.90206 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.86
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4