4-(4-fluorophenyl)-1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 501177
• 分子式: C25H29FN2O3
• 平均质量: 424.5077632
• 单一同位素质量: 424.21622102
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)F)CC1)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C25H29FN2O3/c1-27-13-11-22(12-14-27)31-23-8-5-20(17-24(23)30-2)25(29)28-15-9-19(10-16-28)18-3-6-21(26)7-4-18/h3-9,17,22H,10-16H2,1-2H3
• InChIKey: RUJPBHJINQWATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-3,6-dihydro-2H-pyridine
• 别名: 4-(4-fluorophenyl)-1-{3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45606068
• LogD (pH = 7.4): 2.2157013
• Log P: 3.2856543
• 摩尔折射率: 121.0053 cm^3
• 极化性: 45.75856 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.61
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4