N-ethyl-3-fluoro-4-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide

• ChemBase编号: 543282
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)c1cc(c(cc1)OC)F
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)F)OC)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H33FN2O2/c1-4-28(25(29)22-9-10-24(30-3)23(26)17-22)18-20-11-14-27(15-12-20)16-13-21-8-6-5-7-19(21)2/h5-10,17,20H,4,11-16,18H2,1-3H3
• InChIKey: LRHAXCCAYSNHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-fluoro-4-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• IUPAC传统名: N-ethyl-3-fluoro-4-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• 别名: N-ethyl-3-fluoro-4-methoxy-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.307366
• LogD (pH = 7.4): 2.7462733
• Log P: 4.6270394
• 摩尔折射率: 121.0359 cm^3
• 极化性: 45.820625 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6