3-fluoro-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)benzamide

• ChemBase编号: 421357
• 分子式: C28H29FN2O2
• 平均质量: 444.5404632
• 单一同位素质量: 444.2213064
• SMILES: C1(=CCN(Cc2ccc(cc2)OCCCNC(=O)c2cc(F)ccc2)CC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCCCOc1ccc(cc1)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C28H29FN2O2/c29-26-9-4-8-25(20-26)28(32)30-16-5-19-33-27-12-10-22(11-13-27)21-31-17-14-24(15-18-31)23-6-2-1-3-7-23/h1-4,6-14,20H,5,15-19,21H2,(H,30,32)
• InChIKey: WMWISZMJALTTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)benzamide
• IUPAC传统名: 3-fluoro-N-(3-{4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propyl)benzamide
• 别名: 3-fluoro-N-(3-{4-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]phenoxy}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.332963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.228502
• LogD (pH = 7.4): 3.9962394
• Log P: 4.9959207
• 摩尔折射率: 131.6914 cm^3
• 极化性: 49.8794 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.91
• LOG S: -7.01
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9