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

• ChemBase编号: 683356
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: C(=O)(c1cc(OC2CCN(Cc3oc(cc3)CC)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C24H35N3O3/c1-5-20-9-10-23(29-20)18-27-13-11-21(12-14-27)30-22-8-6-7-19(17-22)24(28)26(4)16-15-25(2)3/h6-10,17,21H,5,11-16,18H2,1-4H3
• InChIKey: FEPPBQFZLGJJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6156034
• LogD (pH = 7.4): 0.8986923
• Log P: 2.665821
• 摩尔折射率: 121.5404 cm^3
• 极化性: 46.478687 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: 3.55
• LOG S: -2.85
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7