N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 545837
• 分子式: C28H33FN2O4
• 平均质量: 480.5710232
• 单一同位素质量: 480.24243577
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3c(c(OC)ccc3)O)CC2)C)c(occ1)C
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O4/c1-19-23(13-16-35-19)28(33)30(2)25(17-21-7-4-5-9-24(21)29)20-11-14-31(15-12-20)18-22-8-6-10-26(34-3)27(22)32/h4-10,13,16,20,25,32H,11-12,14-15,17-18H2,1-3H3
• InChIKey: QTRMVRAKNRQVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]ethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 8.589317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.399661
• LogD (pH = 7.4): 2.9984646
• Log P: 3.995122
• 摩尔折射率: 135.1729 cm^3
• 极化性: 51.138126 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.45
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7