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

• ChemBase编号: 328634
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: N1([C@H]2[C@@H](CN(Cc3cnc(nc3)OC)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H28FN5O2/c1-29-21-23-12-16(13-24-21)14-25-7-6-19(20(28)15-25)27-10-8-26(9-11-27)18-5-3-2-4-17(18)22/h2-5,12-13,19-20,28H,6-11,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: NEGPFBGZRVOQNC-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22322
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.954911
• LogD (pH = 7.4): 1.0485827
• Log P: 1.7297002
• 摩尔折射率: 110.9874 cm^3
• 极化性: 42.10396 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.92
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4