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

• ChemBase编号: 864195
• 分子式: C21H28FN3OS
• 平均质量: 389.5299232
• 单一同位素质量: 389.19371175
• SMILES: N1([C@H]2[C@@H](CN(Cc3sc(cc3)C)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H28FN3OS/c1-16-6-7-17(27-16)14-23-9-8-20(21(26)15-23)25-12-10-24(11-13-25)19-5-3-2-4-18(19)22/h2-7,20-21,26H,8-15H2,1H3/t20-,21-/m1/s1
• InChIKey: AJGKQLJLEPUZPS-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(5-methyl-2-thienyl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.018108375
• LogD (pH = 7.4): 2.1897368
• Log P: 3.6908379
• 摩尔折射率: 109.8601 cm^3
• 极化性: 41.762386 Å^3
• 极化表面积: 29.95 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: 3.37
• LOG S: -3.46
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4