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

• ChemBase编号: 786728
• 分子式: C23H31FN2O2S
• 平均质量: 418.5678432
• 单一同位素质量: 418.20902746
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C23H31FN2O2S/c1-3-26(23(27)22-10-9-21(28-22)17-29-2)16-19-7-5-12-25(15-19)13-11-18-6-4-8-20(24)14-18/h4,6,8-10,14,19H,3,5,7,11-13,15-17H2,1-2H3
• InChIKey: QMIAAPDWLMNCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}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): 1.106788
• LogD (pH = 7.4): 2.8522243
• Log P: 4.0082154
• 摩尔折射率: 119.3506 cm^3
• 极化性: 45.16058 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.74
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7