N-[2-(2,4-difluorophenyl)-1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 444130
• 分子式: C27H29F3N2O3
• 平均质量: 486.5259696
• 单一同位素质量: 486.21302746
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2c(ccc(c2)OC)F)CC1)C)c1occc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccc(cc1F)F)F
• InChI: InChI=1S/C27H29F3N2O3/c1-31(27(33)26-4-3-13-35-26)25(15-19-5-6-21(28)16-24(19)30)18-9-11-32(12-10-18)17-20-14-22(34-2)7-8-23(20)29/h3-8,13-14,16,18,25H,9-12,15,17H2,1-2H3
• InChIKey: BWJCEQDIJFSSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(2-fluoro-5-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): 2.7260146
• LogD (pH = 7.4): 4.4250813
• Log P: 4.8867006
• 摩尔折射率: 128.3526 cm^3
• 极化性: 48.16344 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: 4.61
• LOG S: -4.85
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7