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

• ChemBase编号: 684360
• 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(CCc3cc(F)ccc3)CCC2)CC)c(occ1)C
• Canonical SMILES: CCN(C(=O)c1ccoc1C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H29FN2O2/c1-3-25(22(26)21-10-13-27-17(21)2)16-19-7-5-11-24(15-19)12-9-18-6-4-8-20(23)14-18/h4,6,8,10,13-14,19H,3,5,7,9,11-12,15-16H2,1-2H3
• InChIKey: WBCASGSVAYUJEK-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)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-methylfuran-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-methyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7178435
• LogD (pH = 7.4): 2.4546363
• Log P: 3.652653
• 摩尔折射率: 107.0958 cm^3
• 极化性: 40.181633 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.68
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6