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

• ChemBase编号: 637392
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: N1(C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O)C1CCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1CCC1
• InChI: InChI=1S/C19H28FN3O/c20-16-6-1-2-7-17(16)21-10-12-22(13-11-21)18-8-9-23(14-19(18)24)15-4-3-5-15/h1-2,6-7,15,18-19,24H,3-5,8-14H2/t18-,19-/m1/s1
• InChIKey: ZWQHETCVSVAFMQ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.223397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4995378
• LogD (pH = 7.4): 0.5230146
• Log P: 2.317756
• 摩尔折射率: 95.1135 cm^3
• 极化性: 36.547897 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.39
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3