N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3,5-dimethylfuran-2-carboxamide

• ChemBase编号: 825821
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)c(cc(o1)C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1oc(cc1C)C)CCN(C)C
• InChI: InChI=1S/C25H37N3O3/c1-19-15-20(2)31-24(19)25(29)28(14-13-26(3)4)17-21-9-8-12-27(16-21)18-22-10-6-7-11-23(22)30-5/h6-7,10-11,15,21H,8-9,12-14,16-18H2,1-5H3
• InChIKey: VITGPKSTPFKFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3,5-dimethylfuran-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3,5-dimethylfuran-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3,5-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.456371
• LogD (pH = 7.4): 1.0673939
• Log P: 3.1588776
• 摩尔折射率: 126.7768 cm^3
• 极化性: 48.25144 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -2.4
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7