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

• ChemBase编号: 767786
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)cocc1
• Canonical SMILES: CN(CCN(C(=O)c1ccoc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H30FN3O2/c1-24(2)11-12-26(22(27)20-9-13-28-17-20)15-18-6-5-10-25(14-18)16-19-7-3-4-8-21(19)23/h3-4,7-9,13,17-18H,5-6,10-12,14-16H2,1-2H3
• InChIKey: XMEMOJOAZCAZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)furan-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4865532
• LogD (pH = 7.4): 1.0319663
• Log P: 2.826267
• 摩尔折射率: 110.4616 cm^3
• 极化性: 41.85731 Å^3
• 极化表面积: 39.93 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: 2.7
• LOG S: -4.33
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8