N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2,3,4-trimethoxy-N-methylbenzamide

• ChemBase编号: 564581
• 分子式: C25H33FN2O4
• 平均质量: 444.5389232
• 单一同位素质量: 444.24243577
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C25H33FN2O4/c1-27(25(29)20-9-10-22(30-2)24(32-4)23(20)31-3)17-18-11-14-28(15-12-18)16-13-19-7-5-6-8-21(19)26/h5-10,18H,11-17H2,1-4H3
• InChIKey: UVKXBEOVXQFGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5288721
• LogD (pH = 7.4): 2.2715726
• Log P: 3.4414675
• 摩尔折射率: 124.1725 cm^3
• 极化性: 47.27597 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.9
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6