N-[4-(2-fluorophenoxy)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 379268
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H29FN4O2/c1-2-5-25-28-16-19(17-29-25)18-31-14-12-20(13-15-31)26(32)30-21-8-10-22(11-9-21)33-24-7-4-3-6-23(24)27/h3-4,6-11,16-17,20H,2,5,12-15,18H2,1H3,(H,30,32)
• InChIKey: GHYWHPMDWRWXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-propyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4695106
• LogD (pH = 7.4): 4.1950293
• Log P: 4.706533
• 摩尔折射率: 128.2337 cm^3
• 极化性: 48.440895 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.83
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6