N-[2-(dimethylamino)ethyl]-3-{[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 380407
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)N(CCN(C)C)C)ccc3)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C23H31N3O5/c1-24(2)14-15-25(3)22(27)17-6-5-7-19(16-17)30-18-10-12-26(13-11-18)23(28)20-8-9-21(29-4)31-20/h5-9,16,18H,10-15H2,1-4H3
• InChIKey: GXIIRRFMVLVFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(5-methoxy-2-furoyl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6227394
• LogD (pH = 7.4): 0.13257135
• Log P: 1.2319528
• 摩尔折射率: 117.9123 cm^3
• 极化性: 44.905262 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.37
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 6