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

• ChemBase编号: 514261
• 分子式: C27H30ClFN2O3
• 平均质量: 484.9901032
• 单一同位素质量: 484.19289873
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1)C)c1occc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C27H30ClFN2O3/c1-30(27(32)25-8-5-15-34-25)24(17-21-6-3-4-7-22(21)28)20-11-13-31(14-12-20)18-19-9-10-23(29)26(16-19)33-2/h3-10,15-16,20,24H,11-14,17-18H2,1-2H3
• InChIKey: HFYUUIOFNJGFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2-chlorophenyl)-1-[1-(4-fluoro-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): 2.8451083
• LogD (pH = 7.4): 4.593328
• Log P: 5.205342
• 摩尔折射率: 132.7246 cm^3
• 极化性: 50.643276 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.99
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7