1-(6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 766078
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(cc(N2CCN(Cc3cc(F)ccc3)CC2)ncn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H26FN5O/c21-17-3-1-2-16(12-17)14-24-8-10-26(11-9-24)20-13-19(22-15-23-20)25-6-4-18(27)5-7-25/h1-3,12-13,15,18,27H,4-11,14H2
• InChIKey: UCNWKVBNWWIWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-{6-[4-(3-fluorobenzyl)-1-piperazinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25963655
• LogD (pH = 7.4): 2.304849
• Log P: 2.4870925
• 摩尔折射率: 106.8099 cm^3
• 极化性: 39.171967 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.39
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4