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

• ChemBase编号: 768514
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C)C
• InChI: InChI=1S/C22H29FN2O2/c1-16-13-17(2)27-21(16)22(26)24(3)14-18-7-6-11-25(15-18)12-10-19-8-4-5-9-20(19)23/h4-5,8-9,13,18H,6-7,10-12,14-15H2,1-3H3
• InChIKey: LDBYGJKLZUKGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethylfuran-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethylfuran-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,3,5-trimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7875407
• LogD (pH = 7.4): 2.522362
• Log P: 3.7292674
• 摩尔折射率: 107.2659 cm^3
• 极化性: 40.10875 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.17
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6