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

• ChemBase编号: 476803
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H31FN2O3/c1-26(24(28)20-8-9-23(30-3)21(25)16-20)17-18-10-13-27(14-11-18)15-12-19-6-4-5-7-22(19)29-2/h4-9,16,18H,10-15,17H2,1-3H3
• InChIKey: BMPQCIZWSKXOKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4873511
• LogD (pH = 7.4): 2.1484115
• Log P: 3.5991387
• 摩尔折射率: 117.7093 cm^3
• 极化性: 44.74011 Å^3
• 极化表面积: 42.01 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: 3.33
• LOG S: -3.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6