1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 344414
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: CC(=CC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C20H28FN3O2/c1-15(2)13-20(26)24-8-7-18(19(25)14-24)23-11-9-22(10-12-23)17-6-4-3-5-16(17)21/h3-6,13,18-19,25H,7-12,14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: SIMCYBDWKOEGCM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(3-methyl-2-butenoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16767819
• LogD (pH = 7.4): 1.740931
• Log P: 2.0208063
• 摩尔折射率: 102.1757 cm^3
• 极化性: 38.57071 Å^3
• 极化表面积: 47.02 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: 2.38
• LOG S: -3.67
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3