N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 463101
• 分子式: C22H29FN2O2S
• 平均质量: 404.5412632
• 单一同位素质量: 404.1933774
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H29FN2O2S/c1-24(22(26)21-8-7-19(27-21)16-28-2)15-17-9-12-25(13-10-17)14-11-18-5-3-4-6-20(18)23/h3-8,17H,9-16H2,1-2H3
• InChIKey: IKGAWMVYIBMIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.69725513
• LogD (pH = 7.4): 2.4399555
• Log P: 3.6098504
• 摩尔折射率: 114.7008 cm^3
• 极化性: 43.323135 Å^3
• 极化表面积: 36.69 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: 3.24
• LOG S: -4.11
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7