N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 747338
• 分子式: C24H34FN3O3
• 平均质量: 431.5434632
• 单一同位素质量: 431.25842018
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C24H34FN3O3/c1-26(2)13-14-28(24(29)23-11-10-21(31-23)18-30-3)16-19-7-6-12-27(15-19)17-20-8-4-5-9-22(20)25/h4-5,8-11,19H,6-7,12-18H2,1-3H3
• InChIKey: PBHFVFDKZZEEFC-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)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7375803
• LogD (pH = 7.4): 0.77660155
• Log P: 2.5420458
• 摩尔折射率: 121.7837 cm^3
• 极化性: 46.239494 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -1.86
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8