N-[2-(3-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenoxy)propyl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 675942
• 分子式: C27H29FN2O2S
• 平均质量: 464.5947632
• 单一同位素质量: 464.1933774
• SMILES: c1(C(=O)NCC(Oc2cc(CN3CC=C(c4ccc(cc4)F)CC3)ccc2)C)c(ccs1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCC(=CC1)c1ccc(cc1)F)CNC(=O)c1sccc1C
• InChI: InChI=1S/C27H29FN2O2S/c1-19-12-15-33-26(19)27(31)29-17-20(2)32-25-5-3-4-21(16-25)18-30-13-10-23(11-14-30)22-6-8-24(28)9-7-22/h3-10,12,15-16,20H,11,13-14,17-18H2,1-2H3,(H,29,31)
• InChIKey: MTYDDPXDGIZGNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7638855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1611102
• LogD (pH = 7.4): 4.9351015
• Log P: 5.7788386
• 摩尔折射率: 133.1759 cm^3
• 极化性: 50.298683 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.57
• LOG S: -6.79
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8