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

• ChemBase编号: 495360
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: N1([C@H]2[C@@H](CN(CC3CC3)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)CC1CC1
• InChI: InChI=1S/C19H28FN3O/c20-16-3-1-2-4-17(16)22-9-11-23(12-10-22)18-7-8-21(14-19(18)24)13-15-5-6-15/h1-4,15,18-19,24H,5-14H2/t18-,19-/m1/s1
• InChIKey: JPYPYONOSBDRAL-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7478814
• LogD (pH = 7.4): 0.20266631
• Log P: 2.1882
• 摩尔折射率: 95.2433 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.18
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4