N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5-(methoxymethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 475114
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H29FN2O3/c1-24(22(26)21-10-9-19(28-21)16-27-2)14-17-6-5-12-25(15-17)13-11-18-7-3-4-8-20(18)23/h3-4,7-10,17H,5-6,11-16H2,1-2H3
• InChIKey: TXLUAFDWOZTACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5-(methoxymethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5-(methoxymethyl)-N-methylfuran-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-5-(methoxymethyl)-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): -0.10262278
• LogD (pH = 7.4): 1.6395485
• Log P: 2.8120625
• 摩尔折射率: 108.5196 cm^3
• 极化性: 40.96542 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: 2.31
• LOG S: -3.41
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7