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

• ChemBase编号: 585702
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C)C
• InChI: InChI=1S/C23H32FN3O2/c1-25(2)17-20-8-9-22(29-20)23(28)26(3)16-18-10-13-27(14-11-18)15-12-19-6-4-5-7-21(19)24/h4-9,18H,10-17H2,1-3H3
• InChIKey: GGPGBNFUVKOVOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.129377
• LogD (pH = 7.4): 1.275236
• Log P: 2.8361259
• 摩尔折射率: 115.594 cm^3
• 极化性: 43.624622 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: 2.36
• LOG S: -2.73
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7