N-[(4-fluorophenyl)methyl]-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase编号: 358619
• 分子式: C31H29FN4O2
• 平均质量: 508.5859632
• 单一同位素质量: 508.22745441
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCc1ccc(F)cc1)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)COc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C31H29FN4O2/c32-28-10-7-23(8-11-28)20-35-30(37)22-38-29-12-9-26(31-33-15-4-16-34-31)19-27(29)21-36-17-13-25(14-18-36)24-5-2-1-3-6-24/h1-13,15-16,19H,14,17-18,20-22H2,(H,35,37)
• InChIKey: WYZLVGXQLRCXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-{2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-(4-fluorobenzyl)-2-[2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 13.472435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8121052
• LogD (pH = 7.4): 4.5868316
• Log P: 5.28674
• 摩尔折射率: 158.2534 cm^3
• 极化性: 56.737976 Å^3
• 极化表面积: 67.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.64
• 极化表面积: 67.35 Å^2