N-[3-(3-chlorophenyl)phenyl]-1-[(2-ethylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 817357
• 分子式: C25H27ClN4O
• 平均质量: 434.96108
• 单一同位素质量: 434.18733918
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C25H27ClN4O/c1-2-24-27-15-18(16-28-24)17-30-11-9-19(10-12-30)25(31)29-23-8-4-6-21(14-23)20-5-3-7-22(26)13-20/h3-8,13-16,19H,2,9-12,17H2,1H3,(H,29,31)
• InChIKey: HSYTXSBMDKEKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-[(2-ethylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-[(2-ethylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-chloro-3-biphenylyl)-1-[(2-ethyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6756542
• LogD (pH = 7.4): 4.3990297
• Log P: 4.904974
• 摩尔折射率: 127.1165 cm^3
• 极化性: 49.443726 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.2
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5