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

• ChemBase编号: 443477
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c20-16-3-1-14(2-4-16)15-5-8-24(12-15)19-11-18(21-13-22-19)23-9-6-17(25)7-10-23/h1-4,11,13,15,17,25H,5-10,12H2
• InChIKey: DLTMZOSZGGQBSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5012194
• LogD (pH = 7.4): 2.701321
• Log P: 2.820074
• 摩尔折射率: 98.2548 cm^3
• 极化性: 35.73273 Å^3
• 极化表面积: 52.49 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: 2.36
• LOG S: -3.71
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3