N-[2-(2,4-difluorophenyl)-1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 483022
• 分子式: C27H30F2N2O3
• 平均质量: 468.5355064
• 单一同位素质量: 468.22244927
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2cc(OC)ccc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C27H30F2N2O3/c1-30(27(32)26-7-4-14-34-26)25(16-21-8-9-22(28)17-24(21)29)20-10-12-31(13-11-20)18-19-5-3-6-23(15-19)33-2/h3-9,14-15,17,20,25H,10-13,16,18H2,1-2H3
• InChIKey: MNJJLWJGYVQOKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8745284
• LogD (pH = 7.4): 3.6269805
• Log P: 4.743999
• 摩尔折射率: 128.1362 cm^3
• 极化性: 48.44286 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.54
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7