N-[3-(3-fluorophenyl)phenyl]-1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 838521
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2cnc(nc2)CCOC)CC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C26H29FN4O2/c1-33-13-10-25-28-16-19(17-29-25)18-31-11-8-20(9-12-31)26(32)30-24-7-3-5-22(15-24)21-4-2-6-23(27)14-21/h2-7,14-17,20H,8-13,18H2,1H3,(H,30,32)
• InChIKey: KJPFFEYWVGOVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5853192
• LogD (pH = 7.4): 3.3045228
• Log P: 3.799997
• 摩尔折射率: 129.054 cm^3
• 极化性: 49.74784 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: 2.4
• LOG S: -5.52
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7