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

• ChemBase编号: 795386
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c(occ1)C
• Canonical SMILES: CN(CCN(C(=O)c1ccoc1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H32FN3O2/c1-18-21(10-14-29-18)23(28)27(13-12-25(2)3)16-19-7-6-11-26(15-19)17-20-8-4-5-9-22(20)24/h4-5,8-10,14,19H,6-7,11-13,15-17H2,1-3H3
• InChIKey: AZLUDENEZUNBQR-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)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-methylfuran-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2974827
• LogD (pH = 7.4): 1.222265
• Log P: 3.0258284
• 摩尔折射率: 115.6113 cm^3
• 极化性: 43.622017 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: 3.16
• LOG S: -4.83
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8