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

• ChemBase编号: 430153
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: n1c(c(nc(c1C)C)C)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc(C)c(nc1C)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H29FN4O2/c1-17-18(2)29-24(19(3)28-17)16-31-14-12-20(13-15-31)26(32)30-21-8-10-22(11-9-21)33-25-7-5-4-6-23(25)27/h4-11,20H,12-16H2,1-3H3,(H,30,32)
• InChIKey: XALITIZLMBJKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)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): 1.2794877
• LogD (pH = 7.4): 2.838638
• Log P: 3.1052818
• 摩尔折射率: 126.6556 cm^3
• 极化性: 48.287212 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.79
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6