3-[(1-acetylpiperidin-4-yl)oxy]-N-(furan-3-ylmethyl)-4-methoxy-N-methylbenzamide

• ChemBase编号: 743529
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: C(=O)(N(Cc1cocc1)C)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C21H26N2O5/c1-15(24)23-9-6-18(7-10-23)28-20-12-17(4-5-19(20)26-3)21(25)22(2)13-16-8-11-27-14-16/h4-5,8,11-12,14,18H,6-7,9-10,13H2,1-3H3
• InChIKey: TUZIYTMYTOOIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(furan-3-ylmethyl)-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(furan-3-ylmethyl)-4-methoxy-N-methylbenzamide
• 别名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(3-furylmethyl)-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0743147
• LogD (pH = 7.4): 1.0743148
• Log P: 1.0743148
• 摩尔折射率: 104.7045 cm^3
• 极化性: 39.90461 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.85
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6