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

• ChemBase编号: 325503
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H31FN4O2/c1-3-14-31-19(2)21(17-28-31)18-30-15-12-20(13-16-30)26(32)29-22-8-10-23(11-9-22)33-25-7-5-4-6-24(25)27/h4-11,17,20H,3,12-16,18H2,1-2H3,(H,29,32)
• InChIKey: JCPFKBGUXVZIKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8546406
• LogD (pH = 7.4): 3.6264744
• Log P: 4.571796
• 摩尔折射率: 141.0428 cm^3
• 极化性: 48.797626 Å^3
• 极化表面积: 59.39 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: 4.44
• LOG S: -6.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6